Search

Categories

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(2)

Keywords

Equilibrium free energy calculations

Authors

2 results in Keywords: Equilibrium free energy calculations

Theoretical and Computational Chemistry

Leveraging a separation of states method for relative binding free energy calculations in systems with trapped waters

Swapnil Wagle, Pascal Merz, Yunhui Ge, Christopher Bayly, David Mobley

Version 1 posted 03 September 2024

302

Downloads

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

1,162

Downloads