Search

3 results in Keywords: Alchemical

Theoretical and Computational Chemistry

An Automated On-The-Fly Optimization of Resource Allocation for High-Throughput Protein-Ligand Binding Free Energy Simulations

S. Benjamin Koby, Evgeny Gutkin, Shree Patel, Maria Kurnikova

Version 2 posted 18 November 2024

349

Downloads

Theoretical and Computational Chemistry

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

Alexander Wade, Agastya Bhati, Shunzhou Wan, Peter Coveney

Version 1 posted 17 December 2021

1,046

Downloads

2

Citations

Theoretical and Computational Chemistry

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

Hannah Baumann, Vytautas Gapsys, Bert L. de Groot, David Mobley

Version 2 posted 13 April 2021

1,165

Downloads