17 Search Results for "Evans, Constantine G."

Volume

LIPIcs, Volume 276

29th International Conference on DNA Computing and Molecular Programming (DNA 29)

DNA 29, September 11-15, 2023, Tohoku University, Sendai, Japan

Editors: Ho-Lin Chen and Constantine G. Evans

Document
DOI: 10.4230/LIPIcs.DNA.31.1
Algorithmic Hardness of the Partition Function for Nucleic Acid Strands

Authors: Gwendal Ducloz, Ahmed Shalaby, and Damien Woods

Published in: LIPIcs, Volume 347, 31st International Conference on DNA Computing and Molecular Programming (DNA 31) (2025)

Abstract
To understand and engineer biological and artificial nucleic acid systems, algorithms are employed for prediction of secondary structures at thermodynamic equilibrium. Dynamic programming algorithms are used to compute the most favoured, or Minimum Free Energy (MFE), structure, and the Partition Function (PF) - a tool for assigning a probability to any structure. However, in some situations, such as when there are large numbers of strands, or pseudoknotted systems, NP-hardness results show that such algorithms are unlikely, but only for MFE. Curiously, algorithmic hardness results were not shown for PF, leaving two open questions on the complexity of PF for multiple strands and single strands with pseudoknots. The challenge is that while the MFE problem cares only about one, or a few structures, PF is a summation over the entire secondary structure space, giving theorists the vibe that computing PF should not only be as hard as MFE, but should be even harder. We answer both questions. First, we show that computing PF is #P-hard for systems with an unbounded number of strands, answering a question of Condon Hajiaghayi, and Thachuk [DNA27]. Second, for even a single strand, but allowing pseudoknots, we find that PF is #P-hard. Our proof relies on a novel magnification trick that leads to a tightly-woven set of reductions between five key thermodynamic problems: MFE, PF, their decision versions, and #SSEL that counts structures of a given energy. Our reductions show these five problems are fundamentally related for any energy model amenable to magnification. That general classification clarifies the mathematical landscape of nucleic acid energy models and yields several open questions.
Cite as

Gwendal Ducloz, Ahmed Shalaby, and Damien Woods. Algorithmic Hardness of the Partition Function for Nucleic Acid Strands. In 31st International Conference on DNA Computing and Molecular Programming (DNA 31). Leibniz International Proceedings in Informatics (LIPIcs), Volume 347, pp. 1:1-1:23, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2025)

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@InProceedings{ducloz_et_al:LIPIcs.DNA.31.1,
  author =	{Ducloz, Gwendal and Shalaby, Ahmed and Woods, Damien},
  title =	{{Algorithmic Hardness of the Partition Function for Nucleic Acid Strands}},
  booktitle =	{31st International Conference on DNA Computing and Molecular Programming (DNA 31)},
  pages =	{1:1--1:23},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-399-7},
  ISSN =	{1868-8969},
  year =	{2025},
  volume =	{347},
  editor =	{Schaeffer, Josie and Zhang, Fei},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.31.1},
  URN =		{urn:nbn:de:0030-drops-238504},
  doi =		{10.4230/LIPIcs.DNA.31.1},
  annote =	{Keywords: Partition function, minimum free energy, nucleic acid, DNA, RNA, secondary structure, computational complexity, #P-hardness}
}
Document
DOI: 10.4230/LIPIcs.DNA.31.7
Tile Blockers as a Simple Motif to Control Self-Assembly: Kinetics and Thermodynamics

Authors: Constantine G. Evans, Angel Cervera Roldan, Trent Rogers, and Damien Woods

Published in: LIPIcs, Volume 347, 31st International Conference on DNA Computing and Molecular Programming (DNA 31) (2025)

Abstract
A fundamental problem in crystallisation, and in molecular tile-based self-assembly in particular, is how to simultaneously control its two main constituent processes: seeded growth and spontaneous nucleation. Often, we desire out-of-equilibrium growth without spontaneous nucleation, which can be achieved through careful calibration of temperature, concentration and experimental time-scale a laborious and overly-sensitive approach. Another technique is to find alternative nucleation-resistant tile designs [Minev et al, 2001]. Rogers, Evans and Woods [In prep] propose blockers: short DNA strands designed to dynamically block DNA tile sides, altering self-assembly dynamics. Experiments showed independent and tunable control on nucleation and growth rates. Here, we provide a theoretical explanation for these surprising results. We formally define the kBlock model where blockers bind to tiles at thermodynamic equilibrium in solution and stochastic kinetics allow self-assembly of a tiled structure. In an intentionally simplified mathematical setting we show that blockers permit reasonable seeded growth rates, akin to a non-blocked tile system at lower tile concentration, crucially giving nucleation rates that are exponentially suppressed. We then implement the kBlock model in a stochastic simulator, with results showing remarkable alignment with oversimplified theory. We provide evidence of blocker-induced tile buffering, where a large reservoir of blocked tiles slowly feeds a small unblocked tile subpopulation which acts like a regular, non-blocked, low tile concentration system, yet is capable of long-term buffered assembly. Finally, and perhaps most satisfyingly, theory and simulations align remarkably well with DNA self-assembly experiments over a wide range of concentrations and temperatures, matching the size of growth temperature windows to within 12%. Blockers are a straightforward solution to the challenging problem of simultaneously and independently controlling growth and nucleation, using a motif compatible with many DNA tile systems.
Cite as

Constantine G. Evans, Angel Cervera Roldan, Trent Rogers, and Damien Woods. Tile Blockers as a Simple Motif to Control Self-Assembly: Kinetics and Thermodynamics. In 31st International Conference on DNA Computing and Molecular Programming (DNA 31). Leibniz International Proceedings in Informatics (LIPIcs), Volume 347, pp. 7:1-7:19, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2025)

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@InProceedings{evans_et_al:LIPIcs.DNA.31.7,
  author =	{Evans, Constantine G. and Cervera Roldan, Angel and Rogers, Trent and Woods, Damien},
  title =	{{Tile Blockers as a Simple Motif to Control Self-Assembly: Kinetics and Thermodynamics}},
  booktitle =	{31st International Conference on DNA Computing and Molecular Programming (DNA 31)},
  pages =	{7:1--7:19},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-399-7},
  ISSN =	{1868-8969},
  year =	{2025},
  volume =	{347},
  editor =	{Schaeffer, Josie and Zhang, Fei},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.31.7},
  URN =		{urn:nbn:de:0030-drops-238564},
  doi =		{10.4230/LIPIcs.DNA.31.7},
  annote =	{Keywords: Self-assembly, kinetic model, kinetic simulation, thermodynamic prediction}
}
Document
Track A: Algorithms, Complexity and Games
DOI: 10.4230/LIPIcs.ICALP.2025.130
An Efficient Algorithm to Compute the Minimum Free Energy of Interacting Nucleic Acid Strands

Authors: Ahmed Shalaby and Damien Woods

Published in: LIPIcs, Volume 334, 52nd International Colloquium on Automata, Languages, and Programming (ICALP 2025)

Abstract
The information-encoding molecules RNA and DNA bind via base pairing to form an exponentially large set of secondary structures. Practitioners need algorithms to predict the most favoured structures, called minimum free energy (MFE) structures, or to compute a partition function that allows assigning a probability to any structure. MFE prediction is NP-hard in the presence pseudoknots - base pairings that violate a restricted planarity condition. However, for single-stranded unpseudoknotted structures, there are polynomial time dynamic programming algorithms. For multiple strands, the problem is significantly more complicated: Codon, Hajiaghayi and Thachuk [DNA27, 2021] proved it NP-hard for N bases and 𝒪(N) strands. Dirks, Bois, Schaeffer, Winfree and Pierce [SIAM Review, 2007] gave a polynomial time partition function algorithm for multiple (𝒪(1)) strands, now widely-used, however their technique did not generalise to MFE which they left open. We give an 𝒪(N⁴) time algorithm for unpseudoknotted multiple (𝒪(1)) strand MFE prediction, answering the open problem from Dirks et al. The challenge lies in considering the rotational symmetry of secondary structures, a global feature not immediately amenable to local subproblem decomposition used in dynamic programming. Our proof has two main technical contributions: First, a characterisation of symmetric secondary structures implying only quadratically many need to be considered when computing the rotational symmetry penalty. Second, that bound is leveraged by a backtracking algorithm to efficiently find the MFE in an exponential space of contenders.
Cite as

Ahmed Shalaby and Damien Woods. An Efficient Algorithm to Compute the Minimum Free Energy of Interacting Nucleic Acid Strands. In 52nd International Colloquium on Automata, Languages, and Programming (ICALP 2025). Leibniz International Proceedings in Informatics (LIPIcs), Volume 334, pp. 130:1-130:20, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2025)

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@InProceedings{shalaby_et_al:LIPIcs.ICALP.2025.130,
  author =	{Shalaby, Ahmed and Woods, Damien},
  title =	{{An Efficient Algorithm to Compute the Minimum Free Energy of Interacting Nucleic Acid Strands}},
  booktitle =	{52nd International Colloquium on Automata, Languages, and Programming (ICALP 2025)},
  pages =	{130:1--130:20},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-372-0},
  ISSN =	{1868-8969},
  year =	{2025},
  volume =	{334},
  editor =	{Censor-Hillel, Keren and Grandoni, Fabrizio and Ouaknine, Jo\"{e}l and Puppis, Gabriele},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.ICALP.2025.130},
  URN =		{urn:nbn:de:0030-drops-235071},
  doi =		{10.4230/LIPIcs.ICALP.2025.130},
  annote =	{Keywords: Minimum free energy, MFE, partition function, nucleic acid, DNA, RNA, secondary structure, computational complexity, algorithm analysis and design, dynamic programming}
}
Document
DOI: 10.4230/LIPIcs.SAND.2025.11
Hardness of Traversing Gadget Systems with Small Bandwidth

Authors: MIT Gadgets Group, Erik D. Demaine, Jenny Diomidova, Timothy Gomez, Markus Hecher, and Jayson Lynch

Published in: LIPIcs, Volume 330, 4th Symposium on Algorithmic Foundations of Dynamic Networks (SAND 2025)

Abstract
The motion-planning-through-gadgets framework has enabled proofs of PSPACE-completeness for many motion-planning problems, ranging from swarm and modular robotics to DNA computing to video games. In this paper, we strengthen this framework to show that, for several useful gadgets and gadget families, motion planning remains PSPACE-complete even when gadgets are connected together into a graph of constant bandwidth (which implies constant pathwidth, treewidth, and cliquewidth). We then show how this result applies to several geometric/grid-based motion-planning problems, establishing PSPACE-completeness even when restricted to a rectangle/box where only one dimension is large (superconstant). On the positive side, we find one family of gadgets (DAG gadgets) for which motion planning is fixed-parameter tractable with respect to bandwidth.
Cite as

MIT Gadgets Group, Erik D. Demaine, Jenny Diomidova, Timothy Gomez, Markus Hecher, and Jayson Lynch. Hardness of Traversing Gadget Systems with Small Bandwidth. In 4th Symposium on Algorithmic Foundations of Dynamic Networks (SAND 2025). Leibniz International Proceedings in Informatics (LIPIcs), Volume 330, pp. 11:1-11:16, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2025)

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@InProceedings{mitgadgetsgroup_et_al:LIPIcs.SAND.2025.11,
  author =	{MIT Gadgets Group and Demaine, Erik D. and Diomidova, Jenny and Gomez, Timothy and Hecher, Markus and Lynch, Jayson},
  title =	{{Hardness of Traversing Gadget Systems with Small Bandwidth}},
  booktitle =	{4th Symposium on Algorithmic Foundations of Dynamic Networks (SAND 2025)},
  pages =	{11:1--11:16},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-368-3},
  ISSN =	{1868-8969},
  year =	{2025},
  volume =	{330},
  editor =	{Meeks, Kitty and Scheideler, Christian},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.SAND.2025.11},
  URN =		{urn:nbn:de:0030-drops-230648},
  doi =		{10.4230/LIPIcs.SAND.2025.11},
  annote =	{Keywords: Gadgets, Motion Planning, Parameterized Complexity, Hardness}
}
Document
Complete Volume
DOI: 10.4230/LIPIcs.DNA.29
LIPIcs, Volume 276, DNA 29, Complete Volume

Authors: Ho-Lin Chen and Constantine G. Evans

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
LIPIcs, Volume 276, DNA 29, Complete Volume
Cite as

29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 1-230, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@Proceedings{chen_et_al:LIPIcs.DNA.29,
  title =	{{LIPIcs, Volume 276, DNA 29, Complete Volume}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{1--230},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29},
  URN =		{urn:nbn:de:0030-drops-187827},
  doi =		{10.4230/LIPIcs.DNA.29},
  annote =	{Keywords: LIPIcs, Volume 276, DNA 29, Complete Volume}
}
Document
Front Matter
DOI: 10.4230/LIPIcs.DNA.29.0
Front Matter, Table of Contents, Preface, Conference Organization

Authors: Ho-Lin Chen and Constantine G. Evans

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
Front Matter, Table of Contents, Preface, Conference Organization
Cite as

29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 0:i-0:xiv, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{chen_et_al:LIPIcs.DNA.29.0,
  author =	{Chen, Ho-Lin and Evans, Constantine G.},
  title =	{{Front Matter, Table of Contents, Preface, Conference Organization}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{0:i--0:xiv},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.0},
  URN =		{urn:nbn:de:0030-drops-187839},
  doi =		{10.4230/LIPIcs.DNA.29.0},
  annote =	{Keywords: Front Matter, Table of Contents, Preface, Conference Organization}
}
Document
DOI: 10.4230/LIPIcs.DNA.29.1
Minimum Free Energy, Partition Function and Kinetics Simulation Algorithms for a Multistranded Scaffolded DNA Computer

Authors: Ahmed Shalaby, Chris Thachuk, and Damien Woods

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
Polynomial time dynamic programming algorithms play a crucial role in the design, analysis and engineering of nucleic acid systems including DNA computers and DNA/RNA nanostructures. However, in complex multistranded or pseudoknotted systems, computing the minimum free energy (MFE), and partition function of nucleic acid systems is NP-hard. Despite this, multistranded and/or pseudoknotted systems represent some of the most utilised and successful systems in the field. This leaves open the tempting possibility that many of the kinds of multistranded and/or pseudoknotted systems we wish to engineer actually fall into restricted classes, that do in fact have polynomial time algorithms, but we've just not found them yet. Here, we give polynomial time algorithms for MFE and partition function calculation for a restricted kind of multistranded system called the 1D scaffolded DNA computer. This model of computation thermodynamically favours correct outputs over erroneous states, simulates finite state machines in 1D and Boolean circuits in 2D, and is amenable to DNA storage applications. In an effort to begin to ask the question of whether we can naturally compare the expressivity of nucleic acid systems based on the computational complexity of prediction of their preferred energetic states, we show our MFE problem is in logspace (the complexity class L), making it perhaps one of the simplest known, natural, nucleic acid MFE problems. Finally, we provide a stochastic kinetic simulator for the 1D scaffolded DNA computer and evaluate strategies for efficiently speeding up this thermodynamically favourable system in a constant-temperature kinetic regime.
Cite as

Ahmed Shalaby, Chris Thachuk, and Damien Woods. Minimum Free Energy, Partition Function and Kinetics Simulation Algorithms for a Multistranded Scaffolded DNA Computer. In 29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 1:1-1:22, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{shalaby_et_al:LIPIcs.DNA.29.1,
  author =	{Shalaby, Ahmed and Thachuk, Chris and Woods, Damien},
  title =	{{Minimum Free Energy, Partition Function and Kinetics Simulation Algorithms for a Multistranded Scaffolded DNA Computer}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{1:1--1:22},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.1},
  URN =		{urn:nbn:de:0030-drops-187840},
  doi =		{10.4230/LIPIcs.DNA.29.1},
  annote =	{Keywords: thermodynamic computation, model of computation, molecular computing, minimum free energy, partition function, DNA computing, DNA self-assembly, DNA strand displacement, kinetics simulation}
}
Document
DOI: 10.4230/LIPIcs.DNA.29.2
DNA Tile Self-Assembly for 3D-Surfaces: Towards Genus Identification

Authors: Florent Becker and Shahrzad Heydarshahi

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
We introduce a new DNA tile self-assembly model: the Surface Flexible Tile Assembly Model (SFTAM), where 2D tiles are placed on host 3D surfaces made of axis-parallel unit cubes glued together by their faces, called polycubes. The bonds are flexible, so that the assembly can bind on the edges of the polycube. We are interested in the study of SFTAM self-assemblies on 3D surfaces which are not always embeddable in the Euclidean plane, in order to compare their different behaviors and to compute the topological properties of the host surfaces. We focus on a family of polycubes called order-1 cuboids. Order-0 cuboids are polycubes that have six rectangular faces, and order-1 cuboids are made from two order-0 cuboids by substracting one from the other. Thus, order-1 cuboids can be of genus 0 or of genus 1 (then they contain a tunnel). We are interested in the genus of these structures, and we present a SFTAM tile assembly system that determines the genus of a given order-1 cuboid. The SFTAM tile assembly system which we design, contains a specific set Y of tile types with the following properties. If the assembly is made on a host order-1 cuboid C of genus 0, no tile of Y appears in any producible assembly, but if C has genus 1, every terminal assembly contains at least one tile of Y. Thus, for order-1 cuboids our system is able to distinguish the host surfaces according to their genus, by the tiles used in the assembly. This system is specific to order-1 cuboids but we can expect the techniques we use to be generalizable to other families of shapes.
Cite as

Florent Becker and Shahrzad Heydarshahi. DNA Tile Self-Assembly for 3D-Surfaces: Towards Genus Identification. In 29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 2:1-2:21, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{becker_et_al:LIPIcs.DNA.29.2,
  author =	{Becker, Florent and Heydarshahi, Shahrzad},
  title =	{{DNA Tile Self-Assembly for 3D-Surfaces: Towards Genus Identification}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{2:1--2:21},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.2},
  URN =		{urn:nbn:de:0030-drops-187851},
  doi =		{10.4230/LIPIcs.DNA.29.2},
  annote =	{Keywords: Tile self-assembly, DNA computing, Geometric surfaces}
}
Document
DOI: 10.4230/LIPIcs.DNA.29.3
On the Runtime of Chemical Reaction Networks Beyond Idealized Conditions

Authors: Anne Condon, Yuval Emek, and Noga Harlev

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
This paper studies the (discrete) chemical reaction network (CRN) computational model that emerged in the last two decades as an abstraction for molecular programming. The correctness of CRN protocols is typically established under one of two possible schedulers that determine how the execution advances: (1) a stochastic scheduler that obeys the (continuous time) Markov process dictated by the standard model of stochastic chemical kinetics; or (2) an adversarial scheduler whose only commitment is to maintain a certain fairness condition. The latter scheduler is justified by the fact that the former one crucially assumes "idealized conditions" that more often than not, do not hold in real wet-lab experiments. However, when it comes to analyzing the runtime of CRN protocols, the existing literature focuses strictly on the stochastic scheduler, thus raising the research question that drives this work: Is there a meaningful way to quantify the runtime of CRNs without the idealized conditions assumption? The main conceptual contribution of the current paper is to answer this question in the affirmative, formulating a new runtime measure for CRN protocols that does not rely on idealized conditions. This runtime measure is based on an adapted (weaker) fairness condition as well as a novel scheme that enables partitioning the execution into short rounds and charging the runtime for each round individually (inspired by definitions for the runtime of asynchronous distributed algorithms). Following that, we turn to investigate various fundamental computational tasks and establish (often tight) bounds on the runtime of the corresponding CRN protocols operating under the adversarial scheduler. This includes an almost complete chart of the runtime complexity landscape of predicate decidability tasks.
Cite as

Anne Condon, Yuval Emek, and Noga Harlev. On the Runtime of Chemical Reaction Networks Beyond Idealized Conditions. In 29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 3:1-3:22, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{condon_et_al:LIPIcs.DNA.29.3,
  author =	{Condon, Anne and Emek, Yuval and Harlev, Noga},
  title =	{{On the Runtime of Chemical Reaction Networks Beyond Idealized Conditions}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{3:1--3:22},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.3},
  URN =		{urn:nbn:de:0030-drops-187861},
  doi =		{10.4230/LIPIcs.DNA.29.3},
  annote =	{Keywords: chemical reaction networks, adversarial runtime, weak fairness, predicate decidability}
}
Document
DOI: 10.4230/LIPIcs.DNA.29.4
Rational Design of DNA Sequences with Non-Orthogonal Binding Interactions

Authors: Joseph Don Berleant

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
Molecular computation involving promiscuous, or non-orthogonal, binding interactions between system components is found commonly in natural biological systems, as well as some proposed human-made molecular computers. Such systems are characterized by the fact that each computational unit, such as a domain within a DNA strand, may bind to several different partners with distinct, prescribed binding strengths. Unfortunately, implementing systems of molecular computation that incorporate non-orthogonal binding is difficult, because researchers lack a robust, general-purpose method for designing molecules with this type of behavior. In this work, we describe and demonstrate a process for the rational design of DNA sequences with prescribed non-orthogonal binding behavior. This process makes use of a model that represents large sets of non-orthogonal DNA sequences using fixed-length binary strings, and estimates the differential binding affinity between pairs of sequences through the Hamming distance between their corresponding binary strings. The real-world applicability of this model is supported by simulations and some experimental data. We then select two previously described systems of molecular computation involving non-orthogonal interactions, and apply our sequence design process to implement them using DNA strand displacement. Our simulated results on these two systems demonstrate both digital and analog computation. We hope that this work motivates the development and implementation of new computational paradigms based on non-orthogonal binding.
Cite as

Joseph Don Berleant. Rational Design of DNA Sequences with Non-Orthogonal Binding Interactions. In 29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 4:1-4:22, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{berleant:LIPIcs.DNA.29.4,
  author =	{Berleant, Joseph Don},
  title =	{{Rational Design of DNA Sequences with Non-Orthogonal Binding Interactions}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{4:1--4:22},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.4},
  URN =		{urn:nbn:de:0030-drops-187877},
  doi =		{10.4230/LIPIcs.DNA.29.4},
  annote =	{Keywords: DNA sequence design, binding networks, promiscuous binding, non-orthogonal binding, isometric graph embeddings}
}
Document
DOI: 10.4230/LIPIcs.DNA.29.5
Revisiting Hybridization Kinetics with Improved Elementary Step Simulation

Authors: Jordan Lovrod, Boyan Beronov, Chenwei Zhang, Erik Winfree, and Anne Condon

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
Nucleic acid strands, which react by forming and breaking Watson-Crick base pairs, can be designed to form complex nanoscale structures or devices. Controlling such systems requires accurate predictions of the reaction rate and of the folding pathways of interacting strands. Simulators such as Multistrand model these kinetic properties using continuous-time Markov chains (CTMCs), whose states and transitions correspond to secondary structures and elementary base pair changes, respectively. The transient dynamics of a CTMC are determined by a kinetic model, which assigns transition rates to pairs of states, and the rate of a reaction can be estimated using the mean first passage time (MFPT) of its CTMC. However, use of Multistrand is limited by its slow runtime, particularly on rare events, and the quality of its rate predictions is compromised by a poorly-calibrated and simplistic kinetic model. The former limitation can be addressed by constructing truncated CTMCs, which only include a small subset of states and transitions, selected either manually or through simulation. As a first step to address the latter limitation, Bayesian posterior inference in an Arrhenius-type kinetic model was performed in earlier work, using a small experimental dataset of DNA reaction rates and a fixed set of manually truncated CTMCs, which we refer to as Assumed Pathway (AP) state spaces. In this work we extend this approach, by introducing a new prior model that is directly motivated by the physical meaning of the parameters and that is compatible with experimental measurements of elementary rates, and by using a larger dataset of 1105 reactions as well as larger truncated state spaces obtained from the recently introduced stochastic Pathway Elaboration (PE) method. We assess the quality of the resulting posterior distribution over kinetic parameters, as well as the quality of the posterior reaction rates predicted using AP and PE state spaces. Finally, we use the newly parameterised PE state spaces and Multistrand simulations to investigate the strong variation of helix hybridization reaction rates in a dataset of Hata et al. While we find strong evidence for the nucleation-zippering model of hybridization, in the classical sense that the rate-limiting phase is composed of elementary steps reaching a small "nucleus" of critical stability, the strongly sequence-dependent structure of the trajectory ensemble up to nucleation appears to be much richer than assumed in the model by Hata et al. In particular, rather than being dominated by the collision probability of nucleation sites, the trajectory segment between first binding and nucleation tends to visit numerous secondary structures involving misnucleation and hairpins, and has a sizeable effect on the probability of overcoming the nucleation barrier.
Cite as

Jordan Lovrod, Boyan Beronov, Chenwei Zhang, Erik Winfree, and Anne Condon. Revisiting Hybridization Kinetics with Improved Elementary Step Simulation. In 29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 5:1-5:24, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{lovrod_et_al:LIPIcs.DNA.29.5,
  author =	{Lovrod, Jordan and Beronov, Boyan and Zhang, Chenwei and Winfree, Erik and Condon, Anne},
  title =	{{Revisiting Hybridization Kinetics with Improved Elementary Step Simulation}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{5:1--5:24},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.5},
  URN =		{urn:nbn:de:0030-drops-187889},
  doi =		{10.4230/LIPIcs.DNA.29.5},
  annote =	{Keywords: DNA reaction kinetics, kinetic model calibration, simulation-based Bayesian inference, continuous-time Markov chains}
}
Document
DOI: 10.4230/LIPIcs.DNA.29.6
Reversible Bond Logic

Authors: Hannah Amelie Earley

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
The field of molecular programming allows for the programming of the structure and behavior of matter at the molecular level, even to the point of encoding arbitrary computation. However, current approaches tend to be wasteful in terms of monomers, gate complexes, and free energy. In response, we present a novel abstract model of molecular programming, Reversible Bond Logic (RBL), which exploits the concepts of reversibility and reversible computing to help address these issues. RBL systems permit very general manipulations of arbitrarily complex "molecular" structures, and possess properties such as component reuse, modularity, compositionality. We will demonstrate the implementation of a common free-energy currency that can be shared across systems, initially using it to power a biased walker. Then we will introduce some basic motifs for the manipulation of structures, which will be used to implement such computational primitives as conditional branching, looping, and subroutines. Example programs will include logical negation, and addition and squaring of arbitrarily large numbers. As a consequence of reversibility, we will also obtain the inverse programs (subtraction and square-rooting) for free. Due to modularity, multiple instances of these computations can occur in parallel without cross-talk. Future work aims to further characterize RBL, and develop variants that may be amenable to experimental implementation.
Cite as

Hannah Amelie Earley. Reversible Bond Logic. In 29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 6:1-6:23, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{earley:LIPIcs.DNA.29.6,
  author =	{Earley, Hannah Amelie},
  title =	{{Reversible Bond Logic}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{6:1--6:23},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.6},
  URN =		{urn:nbn:de:0030-drops-187893},
  doi =		{10.4230/LIPIcs.DNA.29.6},
  annote =	{Keywords: Molecular Programming, Reversible Computing, Structural Manipulation}
}
Document
DOI: 10.4230/LIPIcs.DNA.29.7
Accelerating Self-Assembly of Crisscross Slat Systems

Authors: David Doty, Hunter Fleming, Daniel Hader, Matthew J. Patitz, and Lukas A. Vaughan

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
We present an abstract model of self-assembly of systems composed of "crisscross slats", which have been experimentally implemented as a single-stranded piece of DNA [Minev et al., 2021] or as a complete DNA origami structure [Wintersinger et al., 2022]. We then introduce a more physically realistic "kinetic" model and show how important constants in the model were derived and tuned, and compare simulation-based results to experimental results [Minev et al., 2021; Wintersinger et al., 2022]. Using these models, we show how we can apply optimizations to designs of slat systems in order to lower the numbers of unique slat types required to build target structures. In general, we apply two types of techniques to achieve greatly reduced numbers of slat types. Similar to the experimental work implementing DNA origami-based slats, in our designs the slats oriented in horizontal and vertical directions are each restricted to their own plane and sets of them overlap each other in square regions which we refer to as macrotiles. Our first technique extends their previous work of reusing slat types within macrotiles and requires analyses of binding domain patterns to determine the potential for errors consisting of incorrect slat types attaching at undesired translations and reflections. The second technique leverages the power of algorithmic self-assembly to efficiently reuse entire macrotiles which self-assemble in patterns following designed algorithms that dictate the dimensions and patterns of growth. Using these designs, we demonstrate that in kinetic simulations the systems with reduced numbers of slat types self-assemble more quickly than those with greater numbers. This provides evidence that such optimizations will also result in greater assembly speeds in experimental systems. Furthermore, the reduced numbers of slat types required have the potential to vastly reduce the cost and number of lab steps for crisscross assembly experiments.
Cite as

David Doty, Hunter Fleming, Daniel Hader, Matthew J. Patitz, and Lukas A. Vaughan. Accelerating Self-Assembly of Crisscross Slat Systems. In 29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 7:1-7:23, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{doty_et_al:LIPIcs.DNA.29.7,
  author =	{Doty, David and Fleming, Hunter and Hader, Daniel and Patitz, Matthew J. and Vaughan, Lukas A.},
  title =	{{Accelerating Self-Assembly of Crisscross Slat Systems}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{7:1--7:23},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.7},
  URN =		{urn:nbn:de:0030-drops-187908},
  doi =		{10.4230/LIPIcs.DNA.29.7},
  annote =	{Keywords: DNA origami, self-assembly, kinetic modeling, computational modeling}
}
Document
DOI: 10.4230/LIPIcs.DNA.29.8
Thermodynamically Driven Signal Amplification

Authors: Joshua Petrack, David Soloveichik, and David Doty

Published in: LIPIcs, Volume 276, 29th International Conference on DNA Computing and Molecular Programming (DNA 29) (2023)

Abstract
The field of chemical computation attempts to model computational behavior that arises when molecules, typically nucleic acids, are mixed together. By modeling this physical phenomenon at different levels of specificity, different operative computational behavior is observed. Thermodynamic binding networks (TBNs) is a highly abstracted model that focuses on which molecules are bound to each other in a "thermodynamically stable" sense. Stability is measured based only on how many bonds are formed and how many total complexes are in a configuration, without focusing on how molecules are binding or how they became bound. By defocusing on kinetic processes, TBNs attempt to naturally model the long-term behavior of a mixture (i.e., its thermodynamic equilibrium). We study the problem of signal amplification: detecting a small quantity of some molecule and amplifying its signal to something more easily detectable. This problem has natural applications such as disease diagnosis. By focusing on thermodynamically favored outcomes, we seek to design chemical systems that perform the task of signal amplification robustly without relying on kinetic pathways that can be error prone and require highly controlled conditions (e.g., PCR amplification). It might appear that a small change in concentrations can result in only small changes to the thermodynamic equilibrium of a molecular system. However, we show that it is possible to design a TBN that can "exponentially amplify" a signal represented by a single copy of a monomer called the analyte: this TBN has exactly one stable state before adding the analyte and exactly one stable state afterward, and those two states "look very different" from each other. In particular, their difference is exponential in the number of types of molecules and their sizes. The system can be programmed to any desired level of resilience to false positives and false negatives. To prove these results, we introduce new concepts to the TBN model, particularly the notions of a TBN’s entropy gap to describe how unlikely it is to be observed in an undesirable state, and feed-forward TBNs that have a strong upper bound on the number of polymers in a stable configuration. We also show a corresponding negative result: a doubly exponential upper bound, meaning that there is no TBN that can amplify a signal by an amount more than doubly exponential in the number and sizes of different molecules that comprise it. We leave as an open question to close this gap by either proving an exponential upper bound, or giving a construction with a doubly-exponential difference between the stable configurations before and after the analyte is added. Our work informs the fundamental question of how a thermodynamic equilibrium can change as a result of a small change to the system (adding a single molecule copy). While exponential amplification is traditionally viewed as inherently a non-equilibrium phenomenon, we find that in a strong sense exponential amplification can occur at thermodynamic equilibrium as well - where the "effect" (e.g., fluorescence) is exponential in types and complexity of the chemical components.
Cite as

Joshua Petrack, David Soloveichik, and David Doty. Thermodynamically Driven Signal Amplification. In 29th International Conference on DNA Computing and Molecular Programming (DNA 29). Leibniz International Proceedings in Informatics (LIPIcs), Volume 276, pp. 8:1-8:22, Schloss Dagstuhl – Leibniz-Zentrum für Informatik (2023)

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@InProceedings{petrack_et_al:LIPIcs.DNA.29.8,
  author =	{Petrack, Joshua and Soloveichik, David and Doty, David},
  title =	{{Thermodynamically Driven Signal Amplification}},
  booktitle =	{29th International Conference on DNA Computing and Molecular Programming (DNA 29)},
  pages =	{8:1--8:22},
  series =	{Leibniz International Proceedings in Informatics (LIPIcs)},
  ISBN =	{978-3-95977-297-6},
  ISSN =	{1868-8969},
  year =	{2023},
  volume =	{276},
  editor =	{Chen, Ho-Lin and Evans, Constantine G.},
  publisher =	{Schloss Dagstuhl -- Leibniz-Zentrum f{\"u}r Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.DNA.29.8},
  URN =		{urn:nbn:de:0030-drops-187917},
  doi =		{10.4230/LIPIcs.DNA.29.8},
  annote =	{Keywords: Thermodynamic binding networks, signal amplification, integer programming}
}
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