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List of works by David John Wales

A multifunnel energy landscape encodes the competing α-helix and β-hairpin conformations for a designed peptide

scientific article published on 01 January 2020

A well-behaved theoretical framework for ReaxFF reactive force fields

scientific article published on 01 July 2020

Analysis of the Ub to Ub-CR transition in ubiquitin

scientific article published on 15 October 2018

Archetypal landscapes for deep neural networks

scientific article published on 25 August 2020

Atomic clusters with addressable complexity

scientific article published in February 2017

Computational Investigation of RNA A-Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism

scientific article published on 02 January 2019

Computational Studies of the Mechanical Stability for Single-Strand Break DNA

scientific article published on 16 August 2018

Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems.

scientific article published in March 2017

Defining, Calculating, and Converging Observables of a Kinetic Transition Network

scientific article published on 19 March 2020

Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling

scientific article published on 01 March 2019

Effects of random pinning on the potential energy landscape of a supercooled liquid

scientific article published on 01 September 2018

Efficient and exact sampling of transition path ensembles on Markovian networks

scientific article published on 01 July 2020

Energy Landscape and Pathways for Transitions between Watson-Crick and Hoogsteen Base Pairing in DNA.

scientific article

Energy Landscape for Fold-Switching in Regulatory Protein RfaH

scientific article published on 26 December 2018

Energy Landscape of the Designed Protein Top7

scientific article published on 12 December 2018

Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes

scientific article published on 18 October 2019

Energy Landscapes for Electronic Structure

scientific article published on 28 December 2020

Energy Landscapes for the Aggregation of Aβ17-42

scientific article published on 08 March 2018

Energy Landscapes of Mini-Dumbbell DNA Octanucleotides

scientific article published on 08 June 2018

Energy landscapes for machine learning.

scientific article published on 3 April 2017

Evaluating Geometric Definitions of Stacking for RNA Dinucleoside Monophosphates Using Molecular Mechanics Calculations

scientific article published on 02 June 2022

Evolved Minimal Frustration in Multifunctional Biomolecules

scientific article published on 11 June 2018

Exploring biomolecular energy landscapes

scientific article published on 10 May 2017

Fragility and correlated dynamics in supercooled liquids

scientific article published on 01 September 2020

Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins

scientific article published on 12 April 2019

Identifying mechanistically distinct pathways in kinetic transition networks

scientific article published on 01 September 2019

Improving double-ended transition state searches for soft-matter systems

scientific article published on 01 July 2020

Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide

scientific article published on 04 December 2018

Machine learning landscapes and predictions for patient outcomes

scientific article published on 26 July 2017

Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale

scientific article published on 07 November 2018

Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential

scientific article published on 07 October 2019

Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch

scientific article published in October 2017

Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants

scientific article published on 11 December 2019

Mutational Basin-Hopping - Combined Structure and Sequence Optimisation for Biomolecules

scientific article published on 11 October 2018

Nested Basin-Sampling

scientific article published on 19 November 2019

On the capacity and superposition of minima in neural network loss function landscapes

scientific article published in 2022

Optimal dimensionality reduction of Markov chains using graph transformation

scientific article published on 01 December 2020

Path Integral Energy Landscapes for Water Clusters

scientific article published on 27 December 2018

Pathways for diffusion in the potential energy landscape of the network glass former SiO2.

scientific article published in October 2017

Predicting Pathways between Distant Configurations for Biomolecules

scientific article published on 17 July 2018

Prediction of Sepsis in the Intensive Care Unit With Minimal Electronic Health Record Data: A Machine Learning Approach.

scientific article

Properties of kinetic transition networks for atomic clusters and glassy solids

scientific article

Rare events and first passage time statistics from the energy landscape

scientific article published on 01 October 2020

Some theoretical aspects of cluster chemistry

doctoral thesis

Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications

scientific article published on 18 December 2020

Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra

scientific article published on 09 September 2019

Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics

scientific article published on 10 September 2018

The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent

scientific article published on 12 August 2019

Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields

scientific article published on 11 November 2019

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

scientific article published on 12 November 2019

Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat

scientific article published on 01 June 2018

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