Lista de obras - David John Wales - Dominio Público Uruguay

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

artículo científico publicado en 2020

Analysis of the Ub to Ub-CR transition in ubiquitin

artículo científico publicado en 2018

Archetypal landscapes for deep neural networks

artículo científico publicado en 2020

Atomic clusters with addressable complexity

artículo científico publicado en 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

artículo científico publicado en 2018

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2020

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

artículo científico publicado en 2017

Energy Landscape for Fold-Switching in Regulatory Protein RfaH

artículo científico publicado en 2018

Energy Landscape of the Designed Protein Top7

scientific article published on 12 December 2018

Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes

artículo científico publicado en 2019

Energy Landscapes for Electronic Structure

artículo científico publicado en 2020

Energy Landscapes for the Aggregation of Aβ17-42

artículo científico publicado en 2018

Energy Landscapes of Mini-Dumbbell DNA Octanucleotides

artículo científico publicado en 2018

Energy landscapes for machine learning.

artículo científico publicado en 2017

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

artículo científico publicado en 2022

Evolved Minimal Frustration in Multifunctional Biomolecules

artículo científico publicado en 2018

Exploring biomolecular energy landscapes

artículo científico publicado en 2017

Fragility and correlated dynamics in supercooled liquids

artículo científico publicado en 2020

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

artículo científico publicado en 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

artículo científico publicado en 2020

Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide

scientific article published on 04 December 2018

Machine learning landscapes and predictions for patient outcomes

artículo científico

Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale

artículo científico publicado en 2018

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

artículo científico publicado en 2019

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

artículo científico publicado en 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

artículo científico publicado en 2018

Nested Basin-Sampling

scientific article published on 19 November 2019

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

artículo científico publicado en 2022

Optimal dimensionality reduction of Markov chains using graph transformation

artículo científico publicado en 2020

Path Integral Energy Landscapes for Water Clusters

artículo científico publicado en 2018

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

artículo científico publicado en 2017

Predicting Pathways between Distant Configurations for Biomolecules

artículo científico publicado en 2018

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

artículo científico publicado en 2016

Properties of kinetic transition networks for atomic clusters and glassy solids

artículo científico publicado en 2017

Rare events and first passage time statistics from the energy landscape

artículo científico publicado en 2020

Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2018

Some theoretical aspects of cluster chemistry

tesis doctoral

Lista de obras de David John Wales

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

A well-behaved theoretical framework for ReaxFF reactive force fields

Analysis of the Ub to Ub-CR transition in ubiquitin

Archetypal landscapes for deep neural networks

Atomic clusters with addressable complexity

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

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

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

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

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

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

Efficient and exact sampling of transition path ensembles on Markovian networks

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

Energy Landscape for Fold-Switching in Regulatory Protein RfaH

Energy Landscape of the Designed Protein Top7

Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes

Energy Landscapes for Electronic Structure

Energy Landscapes for the Aggregation of Aβ17-42

Energy Landscapes of Mini-Dumbbell DNA Octanucleotides

Energy landscapes for machine learning.

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

Evolved Minimal Frustration in Multifunctional Biomolecules

Exploring biomolecular energy landscapes

Fragility and correlated dynamics in supercooled liquids

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

Identifying mechanistically distinct pathways in kinetic transition networks

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

Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide

Machine learning landscapes and predictions for patient outcomes

Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale

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

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

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

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

Nested Basin-Sampling

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

Optimal dimensionality reduction of Markov chains using graph transformation

Path Integral Energy Landscapes for Water Clusters

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

Predicting Pathways between Distant Configurations for Biomolecules

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

Properties of kinetic transition networks for atomic clusters and glassy solids

Rare events and first passage time statistics from the energy landscape

Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications

Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra

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

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

Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

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

Some theoretical aspects of cluster chemistry