Vytautas Gapsys

Janssen (Belgium) — Belgium

Biochemistry, Genetics and Molecular Biology · Life Sciences

32h-index4.0kcitations118works5.82yr avg
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Research Topics

Protein Structure and Dynamics(72), Computational Drug Discovery Methods(35), Enzyme Structure and Function(15), Spectroscopy and Quantum Chemical Studies(15), RNA and protein synthesis mechanisms(14)

Publications118 total

Benchmarking docking protocols on predicting alternative binding modes
2026Open Access
Evaluation of the ABCG2 Charge Model in Protein–Ligand Binding Free-Energy Calculations
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Evaluation of the ABCG2 charge model in protein–ligand binding affinity calculations
2025Open Access
Evaluation of the ABCG2 charge model in protein–ligand binding affinity calculations
2025· 1 citedOpen Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
Journal of Chemical Information and Modeling·2025· 6 citedOpen Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
2025· 1 citedOpen Access
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
2025· 1 citedOpen Access
Improving p <i>K</i> <sub>a</sub> Predictions with Reparameterized Force Fields and Free Energy Calculations
Journal of Chemical Theory and Computation·2025· 5 citedOpen Access
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding
The Journal of Physical Chemistry B·2025· 9 citedOpen Access
IMERGE-FEP: Improving Relative Free Energy Calculation Convergence with Chemical Intermediates
The Journal of Physical Chemistry B·2025Open Access
Improving pKa prediction accuracy with reparametrized force fields and free energy calculations
2025· 1 citedOpen Access
Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding
2024· 3 citedOpen Access
Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization
2024Open Access
Biomolecular simulations at the exascale: From drug design to organelles and beyond
Current Opinion in Structural Biology·2024· 6 citedOpen Access
Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions
Journal of Chemical Information and Modeling·2024· 39 citedOpen Access
Resolving coupled pH titrations using alchemical free energy calculations
Journal of Computational Chemistry·2024· 9 citedOpen Access
Accurately predicting protein pKa values non-equilibrium alchemy
Biophysical Journal·2024
Guidelines for Free-Energy Calculations Involving Charge Changes
Journal of Chemical Theory and Computation·2024· 22 citedOpen Access
Resolving coupled pH titrations using alchemical free energy calculations
2023Open Access
Accurately Predicting Protein p <i>K</i> <sub>a</sub> Values Using Nonequilibrium Alchemy
Journal of Chemical Theory and Computation·2023· 20 citedOpen Access
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Frequent Co-authors

Bert L. de Groot(44), David L. Mobley(12), Matteo Aldeghi(9), Gary Tresadern(8), David F. Hahn(7), Daniel Seeliger(5), John D. Chodera(5), Yuriy Khalak(5), Servaas Michielssens(4), Michael K. Gilson(4), Michael R. Shirts(4), Hannah M. Baumann(4), Dirk Matthes(4), Markus Zweckstetter(3), Helmut Grubmüller(3), Laura Pérez‐Benito(3), Christopher I. Bayly(3), Sarah Rauscher(2), Michał J. Gajda(2), Simon Boothroyd(2)