Showing results (21-30 of 176) with videos related to
Sort By:
Pageof 18
Journal of Chemical Theory and Computation|December 21, 2016
Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic IntegrationAgastya P Bhati, Shunzhou Wan, David W Wright, et al.Journal of Chemical Theory and Computation|January 25, 2021
TIES 20: Relative Binding Free Energy with a Flexible Superimposition Algorithm and Partial Ring MorphingMateusz K Bieniek, Agastya P Bhati, Shunzhou Wan, et al.Journal of Chemical Information and Modeling|November 15, 2023
Ensemble-Based Approaches Ensure Reliability and ReproducibilityShunzhou Wan, Agastya P Bhati, Alexander D Wade, et al.Journal of Chemical Theory and Computation|April 22, 2018
Uncertainty Quantification in Alchemical Free Energy MethodsAgastya P Bhati, Shunzhou Wan, Yuan Hu, et al.Journal of Chemical Theory and Computation|November 18, 2015
Rapid, Precise, and Reproducible Prediction of Peptide-MHC Binding Affinities from Molecular Dynamics That Correlate Well with ExperimentShunzhou Wan, Bernhard Knapp, David W Wright, et al.Msphere|September 22, 2025
Rapid, accurate, and reproducible de novo prediction of resistance to antitubercularsXibei Zhang, Shunzhou Wan, Agastya P Bhati, et al.Journal of Chemical Theory and Computation|September 3, 2024
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking SimulationsHannes H Loeffler, Shunzhou Wan, Marco Klähn, et al.Molecular Systems Design & Engineering|February 28, 2022
Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main proteaseShunzhou Wan, Agastya P Bhati, Alexander D Wade, et al.Advanced Theory and Simulations|September 16, 2021
Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica-ExchangeShunzhou Wan, Gary Tresadern, Laura Pérez-Benito, et al.Wiley Interdisciplinary Reviews. Systems Biology and Medicine|August 18, 2012
From base pair to bedside: molecular simulation and the translation of genomics to personalized medicineDavid W Wright, Shunzhou Wan, Nour Shublaq, et al.Pageof 18