Vytautas Gapsys

Publication Activity (10 Years)

Years Active: 2013-2024
Publications (10 Years): 10

Top Topics

Belief Propagation

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

J. Comput. Chem.

Publications

David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary Tresadern
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. J. Chem. Inf. Model. 64 (13) (2024)
Carter J. Wilson, Bert L. de Groot, Vytautas Gapsys
Resolving coupled pH titrations using alchemical free energy calculations. J. Comput. Chem. 45 (17) (2024)
Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys
GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. CoRR (2022)
Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys
GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design. J. Chem. Inf. Model. 62 (7) (2022)
Vytautas Gapsys, David F. Hahn, Gary Tresadern, David L. Mobley, Markus Rampp, Bert L. de Groot
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design. J. Chem. Inf. Model. 62 (5) (2022)
Yuriy Khalak, Gary Tresadern, Bert L. de Groot, Vytautas Gapsys
Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software. J. Comput. Aided Mol. Des. 35 (1) (2021)
Andrea Rizzi, Travis Jensen, David R. Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes, Stefano Bosisio, Michail Papadourakis, Niel M. Henriksen, Bert L. de Groot, Zoe Cournia, Alex Dickson, Julien Michel, Michael K. Gilson, Michael R. Shirts, David L. Mobley, John D. Chodera
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations. J. Comput. Aided Mol. Des. 34 (5) (2020)
Eddy Elisée, Vytautas Gapsys, Nawel Mele, Ludovic Chaput, Edithe Selwa, Bert L. de Groot, Bogdan I. Iorga
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset. J. Comput. Aided Mol. Des. 33 (12) (2019)
Vytautas Gapsys, Bert L. de Groot
pmx Webserver: A User Friendly Interface for Alchemistry. J. Chem. Inf. Model. 57 (2) (2017)
Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger, Bert L. de Groot
pmx: Automated protein structure and topology generation for alchemical perturbations. J. Comput. Chem. 36 (5) (2015)
Vytautas Gapsys, Bert L. de Groot, Rodolfo Briones
Computational analysis of local membrane properties. J. Comput. Aided Mol. Des. 27 (10) (2013)