Lester O. Hedges - Publications, H-index & Citations

Lester O. Hedges

university of bristol

15H指数

38论文数

1.6K被引数

收录论文 10

发表时间

Simulating enzyme catalysis with electrostatically embedded machine learning potentials 静电嵌入机器学习势能模拟酶催化

chem. sci.

IF0

2026-03-11

OAAI

Valentin Gradisteanu †; Elliot W. Chan †; Lester Hedges; Meritxell Malagarriga; Rolf David; Miguel de la Puente; Damien Laage; Iñaki Tuñón; Marc W. van der Kamp; Kirill Zinovjev

Enhancing Electrostatic Embedding for ML/MM Free Energy Calculations 增强静电嵌入用于ML/MM自由能计算

Journal of Chemical Theory and Computation

IF5.5

2025-11-10

PREAI

João Morado; Kirill Zinovjev; Lester O. Hedges; Daniel J. Cole; Julien Michel

Sire: An interoperability engine for prototyping algorithms and exchanging information between molecular simulation programs

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2024-05-30

OAAI

Woods, Christopher J.; Hedges, Lester O.; Mulholland, Adrian J.; Malaisree, Maturos; Tosco, Paolo; Loeffler, Hannes H.; Suruzhon, Miroslav; Burman, Matthew; Bariami, Sofia; Bosisio, Stefano; Calabro, Gaetano; Clark, Finlay; Mey, Antonia S. J. S.; Michel, Julien

emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-05-28

OAAI

Zinovjev, Kirill; Hedges, Lester; Montagud Andreu, Ruben; Woods, Christopher; Tunon, Inaki; van der Kamp, Marc W.

Stochastic level-set method for shape optimisation 形状优化的随机水平集方法

JOURNAL OF COMPUTATIONAL PHYSICS

IF3.8

2017-11-01

OAAI

Hedges, Lester O.; Kim, H. Alicia; Jack, Robert L.