Vytautas Gapsys

33PUBLICATIONS
84CO-AUTHORS
Biomolecular modelling and designCheminformatics and quantitative structure-activity relationshipsMolecular targetsChemical and thermal processes in energy and combustionChemical thermodynamics and energetics
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Publications (33)

|Jul 16, 2026
Benchmarking Docking Protocols on Predicting Alternative Binding Modes.

|May 21, 2026
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

|Apr 02, 2025
Improving pKa Predictions with Reparameterized Force Fields and Free Energy Calculations.

Carter J Wilson, Vytautas Gapsys, Bert L de Groot

|Mar 10, 2025
Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding.

Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi

|Mar 07, 2025
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding.

Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi

|Feb 20, 2025
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates.

Linde Schoenmaker, Daan A Jiskoot, Jenke Scheen

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Frequent Collaborators

22 joint publications

Bert L de Groot

8 joint publications

Gary Tresadern

8 joint publications

David L Mobley

5 joint publications

John D Chodera