Search filters

List of works by Shunzhou Wan

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

scientific article published on 24 May 2022

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

scientific article published on 12 April 2019

Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding

scientific article published on 11 January 2019

Ensembles Are Required to Handle Aleatoric and Parametric Uncertainty in Molecular Dynamics Simulation

scientific article published on 19 July 2021

Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors

scientific article published on 16 October 2020

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

scientific article published in 2021

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

scientific article published on 20 December 2016

Rapid, accurate, precise and reproducible ligand-protein binding free energy prediction

scientific article published on 16 October 2020

TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring Morphing

scientific article published on 25 January 2021

Uncertainty Quantification in Alchemical Free Energy Methods

scientific article published on 02 May 2018

Paulina is supported by:

About Paulina

Help