Concepedia

Shunzhou Wan

SW

Statistics

Publications

42

Citations

1.7K

H-Index

26

Active since

2004

Affiliations

University College London(Current)

University of Amsterdam

Brookhaven National Laboratory

Argonne National Laboratory

Jenner Institute

Shunzhou Wan is an author at University College London specializing in molecular dynamics, drug discovery, and computational chemistry.

ORCID

Publications per year

2004–2024

42

Publications

42

Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration

Agastya P. Bhati, Shunzhou Wan, David W. Wright et al. · Journal of Chemical Theory and Computation · 2016 · 143 citations · Full text

, , +17

Rapid, Precise, and Reproducible Prediction of Peptide–MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment

Shunzhou Wan, Bernhard Knapp, David W. Wright et al. · Journal of Chemical Theory and Computation · 2015 · 140 citations · Full text

, , +17

On the calculation of equilibrium thermodynamic properties from molecular dynamics

Peter V. Coveney, Shunzhou Wan · Physical Chemistry Chemical Physics · 2016 · 118 citations · Full text

, , +12

Uncertainty quantification in classical molecular dynamics

Shunzhou Wan, Robert C. Sinclair, Peter V. Coveney · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2021 · 113 citations · Full text

, , +13

Rapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study

Shunzhou Wan, Agastya P. Bhati, Stefan J. Zasada et al. · Journal of Chemical Theory and Computation · 2016 · 82 citations · Full text

, , +17

1–5 of 42