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Journal of Computer-Aided Molecular Design|November 24, 2020
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and softwareYuriy Khalak, Gary Tresadern, Bert L de Groot, et al.Scientific Reports|September 13, 2016
An Atomistic View of Amyloidogenic Self-assembly: Structure and Dynamics of Heterogeneous Conformational States in the Pre-nucleation PhaseDirk Matthes, Vytautas Gapsys, Julian T Brennecke, et al.Journal of Chemical Theory and Computation|October 11, 2023
Accurately Predicting Protein pKa Values Using Nonequilibrium AlchemyCarter J Wilson, Mikko Karttunen, Bert L de Groot, et al.The Journal of Physical Chemistry. B|April 27, 2021
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy CalculationsHannah M Baumann, Vytautas Gapsys, Bert L de Groot, et al.Journal of Chemical Theory and Computation|January 2, 2024
Guidelines for Free-Energy Calculations Involving Charge ChangesDrazen Petrov, Jan Walther Perthold, Chris Oostenbrink, et al.Journal of Chemical Theory and Computation|September 23, 2022
Chemical Space Exploration with Active Learning and Alchemical Free EnergiesYuriy Khalak, Gary Tresadern, David F Hahn, et al.Journal of Biomolecular NMR|October 5, 2015
Improved validation of IDP ensembles by one-bond Cα-Hα scalar couplingsVytautas Gapsys, Raghavendran L Narayanan, ShengQi Xiang, et al.Methods in Molecular Biology (Clifton, N.J.)|October 22, 2014
Calculation of binding free energiesVytautas Gapsys, Servaas Michielssens, Jan Henning Peters, et al.Journal of Chemical Information and Modeling|June 19, 2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity PredictionsDavid F Hahn, Vytautas Gapsys, Bert L de Groot, et al.Proceedings of the National Academy of Sciences of the United States of America|September 2, 2016
Insights into the molecular basis for substrate binding and specificity of the wild-type L-arginine/agmatine antiporter AdiCHüseyin Ilgü, Jean-Marc Jeckelmann, Vytautas Gapsys, et al.Pageof 21