On the importance of statistics in molecular simulations for thermodynamics, kinetics and simulation box size by Vytautas Gapsys, Bert L de Groot

Get full text

Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size' by Vytautas Gapsys, Bert L de Groot

Get full text

Predicting Kinase Inhibitor Resistance: Physics-Based and Data-Driven Approaches by Matteo Aldeghi, Vytautas Gapsys, Bert L. de Groot

Get full text

Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation by Matteo Aldeghi, Vytautas Gapsys, Bert L. de Groot

Get full text

Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches by Vytautas Gapsys, Ahmet Yildirim, Matteo Aldeghi, Yuriy Khalak, David van der Spoel, Bert L. de Groot

Get full text

Automated relative binding free energy calculations from SMILES to ΔΔG by J. Harry Moore, Christian Margreitter, Jon Paul Janet, Ola Engkvist, Bert L. de Groot, Vytautas Gapsys

Get full text

A litmus test for classifying recognition mechanisms of transiently binding proteins by Kalyan S. Chakrabarti, Simon Olsson, Supriya Pratihar, Karin Giller, Kerstin Overkamp, Ko On Lee, Vytautas Gapsys, Kyoung-Seok Ryu, Bert L. de Groot, Frank Noé, Stefan Becker, Donghan Lee, Thomas R. Weikl, Christian Griesinger

Get full text