David J Wales (D J Wales)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 81

Top Topics

Machine Learning

Single Molecule

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. B

The Journal of chemical physics

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Patryk A Wesołowski, David J Wales, Philipp Pracht
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation. The journal of physical chemistry. B 128 (13) (2024)
Patryk A Wesołowski, David J Wales, Philipp Pracht
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation. The journal of physical chemistry. B 128 (13) (2024)
Peter Schwerdtfeger, David J Wales
100 Years of the Lennard-Jones Potential. Journal of chemical theory and computation (2024)
Patryk A Wesołowski, David J Wales, Philipp Pracht
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation. The journal of physical chemistry. B 128 (13) (2024)
Peter Schwerdtfeger, David J Wales
100 Years of the Lennard-Jones Potential. Journal of chemical theory and computation 20 (9) (2024)
Patryk A Wesołowski, David J Wales, Philipp Pracht
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation. The journal of physical chemistry. B 128 (13) (2024)
Patryk A Wesołowski, David J Wales, Philipp Pracht
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation. The journal of physical chemistry. B (2024)
Patryk A Wesołowski, David J Wales, Philipp Pracht
Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation. The journal of physical chemistry. B 128 (13) (2024)
Boy Choy, David J Wales
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing. Journal of chemical theory and computation 19 (4) (2023)
Nicy, David J Wales
Energy Landscapes and Heat Capacity Signatures for Monomers and Dimers of Amyloid-Forming Hexapeptides. International journal of molecular sciences 24 (13) (2023)
Esmae J Woods, Deepti Kannan, Daniel J Sharpe, Thomas D Swinburne, David J Wales
Analysing ill-conditioned Markov chains. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 381 (2250) (2023)
Boy Choy, David J Wales
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing. Journal of chemical theory and computation 19 (4) (2023)
Esmae J Woods, David J Wales
Analysis and interpretation of first passage time distributions featuring rare events. Physical chemistry chemical physics : PCCP (2023)
Boy Choy, David J Wales
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing. Journal of chemical theory and computation (2023)
Alasdair D Keith, Elizabeth B Sawyer, Desmond C Y Choy, Yuhang Xie, George S Biggs, Oskar James Klein, Paul D Brear, David J Wales, Paul D Barker
Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins. Physical chemistry chemical physics : PCCP (2023)
Meng Su, Christian Schmitt, Ziwei Liu, Samuel J Roberts, Kim C Liu, Konstantin Röder, Andres Jäschke, David J Wales, John D Sutherland
Triplet-Encoded Prebiotic RNA Aminoacylation. Journal of the American Chemical Society (2023)
Nicy, Rosana Collepardo-Guevara, Jerelle A Joseph, David J Wales
Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity. QRB discovery 4 (2023)
Michelle C Anderson, Esmae J Woods, Thomas P Fay, David J Wales, David T Limmer
On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths. The journal of physical chemistry letters (2023)
Boy Choy, David J Wales
Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing. Journal of chemical theory and computation 19 (4) (2023)
Daniel J Sharpe, David J Wales
Stable and scalable computation of state visitation probabilities in finite Markov chains. The Journal of chemical physics 158 (21) (2023)
Guowei Qi, Michail D Vrettas, Carmen Biancaniello, Maximo Sanz-Hernandez, Conor T Cafolla, John W R Morgan, Yifei Wang, Alfonso De Simone, David J Wales
Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data. Journal of chemical theory and computation (2022)
Amirhossein Taghavi, Ivan Riveros, David J Wales, Ilyas Yildirim
Evaluating Geometric Definitions of Stacking for RNA Dinucleoside Monophosphates Using Molecular Mechanics Calculations. Journal of chemical theory and computation 18 (6) (2022)
L Dicks, David J Wales
Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins. The journal of physical chemistry. B 126 (42) (2022)
Sabine C Matysik, David J Wales, Stephen J Jenkins
Dynamic Diastereomerism on Chiral Surfaces. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (1) (2022)
Istvan Horvath, David J Wales, Szilard N Fejer
Design of self-assembling mesoscopic Goldberg polyhedra. Nanoscale advances 4 (20) (2022)
Sabine C Matysik, David J Wales, Stephen J Jenkins
Dynamic Diastereomerism on Chiral Surfaces. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (1) (2022)
David J Wales
Dynamical Signatures of Multifunnel Energy Landscapes. The journal of physical chemistry letters 13 (27) (2022)
Nicy, Debayan Chakraborty, David J Wales
Energy Landscapes for Base-Flipping in a Model DNA Duplex. The journal of physical chemistry. B 126 (16) (2022)
David Furman, Fedor Y Naumkin, David J Wales
Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials. The journal of physical chemistry. A 126 (15) (2022)
Atreyee Banerjee, Dipti Jasrasaria, Samuel P Niblett, David J Wales
Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization. The journal of physical chemistry. A 125 (17) (2021)
Debayan Chakraborty, Atreyee Banerjee, David J Wales
Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides. The journal of physical chemistry. B 125 (22) (2021)
Manuel Martín-Bravo, Jose M Gomez Llorente, Javier Hernández-Rojas, David J Wales
Minimal Design Principles for Icosahedral Virus Capsids. ACS nano 15 (9) (2021)
Daniel J Sharpe, David J Wales
Nearly reducible finite Markov chains: Theory and algorithms. The Journal of chemical physics 155 (14) (2021)
Konstantin Röder, David J Wales
Improving double-ended transition state searches for soft-matter systems. The Journal of chemical physics 153 (3) (2021)
Evgeny Moerman, David Furman, David J Wales
Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water. Journal of chemical information and modeling 61 (3) (2021)
Daniel J Sharpe, David J Wales
Efficient and exact sampling of transition path ensembles on Markovian networks. The Journal of chemical physics 153 (2) (2021)
Atreyee Banerjee, David J Wales
Energy landscapes for a modified repulsive Weeks-Chandler-Andersen potential. Journal of physics. Condensed matter : an Institute of Physics journal 34 (3) (2021)
Philipp C Verpoort, Alpha A Lee, David J Wales
Archetypal landscapes for deep neural networks. Proceedings of the National Academy of Sciences of the United States of America 117 (36) (2020)
Daniel J Sharpe, Konstantin Röder, David J Wales
Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers. The journal of physical chemistry. B 124 (20) (2020)
Hugh G A Burton, David J Wales
Energy Landscapes for Electronic Structure. Journal of chemical theory and computation 17 (1) (2020)
Kim C Liu, Konstantin Röder, Clemens Mayer, Santosh Adhikari, David J Wales, Samantha Kendrick
Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism. Journal of the American Chemical Society 142 (18) (2020)
Evgeny Moerman, David Furman, David J Wales
Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications. Journal of chemical theory and computation 17 (1) (2020)
Debayan Chakraborty, Yassmine Chebaro, David J Wales
A multifunnel energy landscape encodes the competing α-helix and β-hairpin conformations for a designed peptide. Physical chemistry chemical physics : PCCP 22 (3) (2020)
Thomas D Swinburne, David J Wales
Defining, Calculating, and Converging Observables of a Kinetic Transition Network. Journal of chemical theory and computation 16 (4) (2020)
Matthew Griffiths, David J Wales
Nested Basin-Sampling. Journal of chemical theory and computation 15 (12) (2019)
Shiyan Xiao, Haojun Liang, David J Wales
The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent. The journal of physical chemistry letters 10 (17) (2019)
Daniel J Sharpe, David J Wales
Identifying mechanistically distinct pathways in kinetic transition networks. The Journal of chemical physics 151 (12) (2019)
Sridhar Neelamraju, David J Wales, Shachi Gosavi
Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins. Journal of chemical information and modeling 59 (5) (2019)
Dawei Zhang, Tanya K Ronson, Songül Güryel, John D Thoburn, David J Wales, Jonathan R Nitschke
Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra. Journal of the American Chemical Society 141 (37) (2019)
Wei Kang, Fan Jiang, Yun-Dong Wu, David J Wales
Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants. Journal of chemical theory and computation 16 (1) (2019)
David Furman, David J Wales
Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields. The journal of physical chemistry letters 10 (22) (2019)
B J Sutherland, Scott W Olesen, Halim Kusumaatmaja, John W R Morgan, David J Wales
Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential. Soft matter 15 (40) (2019)
Shiyan Xiao, Daniel J Sharpe, Debayan Chakraborty, David J Wales
Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes. The journal of physical chemistry letters 10 (21) (2019)
Christophe L Vaillant, David J Wales, S C Althorpe
Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics. The journal of physical chemistry letters 10 (22) (2019)
David J Wales, Matthew D Disney, Ilyas Yildirim
Computational Investigation of RNA A-Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism. The journal of physical chemistry. B 123 (1) (2019)
Debayan Chakraborty, David J Wales
Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling. The Journal of chemical physics 150 (12) (2019)
Andrew J Ballard, Ritankar Das, Stefano Martiniani, Dhagash Mehta, Levent Sagun, Jacob D Stevenson, David J Wales
Energy landscapes for machine learning. Physical chemistry chemical physics : PCCP 19 (20) (2018)
Pawel Krupa, David J Wales, Adam K Sieradzan
Computational Studies of the Mechanical Stability for Single-Strand Break DNA. The journal of physical chemistry. B 122 (34) (2018)
Jerelle A Joseph, David J Wales
Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide. The journal of physical chemistry. B 122 (50) (2018)
Jerelle A Joseph, Konstantin Röder, Debayan Chakraborty, Rosemary G Mantell, David J Wales
Exploring biomolecular energy landscapes. Chemical communications (Cambridge, England) 53 (52) (2018)
Samuel P Niblett, V K de Souza, Robert L Jack, David J Wales
Effects of random pinning on the potential energy landscape of a supercooled liquid. The Journal of chemical physics 149 (11) (2018)
Ji-Eun Lee, Jason C Sang, Margarida Rodrigues, Alexander R Carr, Mathew H Horrocks, Suman De, Marie N Bongiovanni, Patrick Flagmeier, Christopher M Dobson, David J Wales, Steven F Lee, David Klenerman
Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale. Nano letters 18 (12) (2018)
Konstantin Röder, David J Wales
Mutational Basin-Hopping: Combined Structure and Sequence Optimization for Biomolecules. The journal of physical chemistry letters 9 (21) (2018)
Samuel P Niblett, Myra Biedermann, David J Wales, V K de Souza
Pathways for diffusion in the potential energy landscape of the network glass former SiO2. The Journal of chemical physics 147 (15) (2018)
Konstantin Röder, David J Wales
Energy Landscapes for the Aggregation of Aβ17-42. Journal of the American Chemical Society 140 (11) (2018)
David J Wales
Atomic clusters with addressable complexity. The Journal of chemical physics 146 (5) (2018)
William T S Cole, Özlem Yönder, Akber A Sheikh, Raymond S Fellers, Mark R Viant, Richard J Saykally, James D Farrell, David J Wales
Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics. The journal of physical chemistry. A 122 (37) (2018)
Tristan Cragnolini, Debayan Chakraborty, Jiří Šponer, Philippe Derreumaux, Samuela Pasquali, David J Wales
Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch. The Journal of chemical physics 147 (15) (2018)
Jerelle A Joseph, Debayan Chakraborty, David J Wales
Energy Landscape for Fold-Switching in Regulatory Protein RfaH. Journal of chemical theory and computation 15 (1) (2018)
Konstantin Röder, David J Wales
Predicting Pathways between Distant Configurations for Biomolecules. Journal of chemical theory and computation 14 (8) (2018)
John W R Morgan, Dhagash Mehta, David J Wales
Properties of kinetic transition networks for atomic clusters and glassy solids. Physical chemistry chemical physics : PCCP 19 (37) (2018)
V K de Souza, J D Stevenson, Samuel P Niblett, J D Farrell, David J Wales
Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems. The Journal of chemical physics 146 (12) (2018)
Christophe L Vaillant, David J Wales, Stuart C Althorpe
Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat. The Journal of chemical physics 148 (23) (2018)
James S Klimavicz, Konstantin Röder, David J Wales
Energy Landscapes of Mini-Dumbbell DNA Octanucleotides. Journal of chemical theory and computation 14 (7) (2018)
Konstantin Röder, David J Wales
Analysis of the Ub to Ub-CR Transition in Ubiquitin. Biochemistry 57 (43) (2018)
Sridhar Neelamraju, Shachi Gosavi, David J Wales
Energy Landscape of the Designed Protein Top7. The journal of physical chemistry. B 122 (51) (2018)
Christophe L Vaillant, Stuart C Althorpe, David J Wales
Path Integral Energy Landscapes for Water Clusters. Journal of chemical theory and computation 15 (1) (2018)
Konstantin Röder, David J Wales
Evolved Minimal Frustration in Multifunctional Biomolecules. The journal of physical chemistry. B 122 (49) (2018)
Debayan Chakraborty, David J Wales
Energy Landscape and Pathways for Transitions between Watson-Crick and Hoogsteen Base Pairing in DNA. The journal of physical chemistry letters 9 (1) (2017)
Ritankar Das, David J Wales
Machine learning landscapes and predictions for patient outcomes. Royal Society open science 4 (7) (2017)
Thomas A Desautels, Jacob Calvert, Jana L Hoffman, Melissa J Smith, Yaniv Kerem, Lisa Shieh, David Shimabukuro, Uli Chettipally, Mitchell D Feldman, Chris Barton, David J Wales, Ritankar Das
Prediction of Sepsis in the Intensive Care Unit With Minimal Electronic Health Record Data: A Machine Learning Approach. JMIR medical informatics 4 (3) (2016)