Vytautas Gapsys

According to our database, Vytautas Gapsys authored at least 10 papers between 2013 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2024

Resolving coupled pH titrations using alchemical free energy calculations.

Carter J. Wilson, Bert L. de Groot, Vytautas Gapsys

J. Comput. Chem., June, 2024

Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions.

David F. Hahn, Vytautas Gapsys, Bert L. de Groot, David L. Mobley, Gary Tresadern

J. Chem. Inf. Model., 2024

2022

GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design.

Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L. de Groot, Vytautas Gapsys

J. Chem. Inf. Model., 2022

Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design.

Vytautas Gapsys, David F. Hahn, Gary Tresadern, David L. Mobley, Markus Rampp, Bert L. de Groot

J. Chem. Inf. Model., 2022

2021

Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software.

Yuriy Khalak, Gary Tresadern, Bert L. de Groot, Vytautas Gapsys

J. Comput. Aided Mol. Des., 2021

2020

The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.

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

J. Comput. Aided Mol. Des., 2020

2019

Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 dataset.

Eddy Elisée, Vytautas Gapsys, Nawel Mele, Ludovic Chaput, Edithe Selwa, Bert L. de Groot, Bogdan I. Iorga

J. Comput. Aided Mol. Des., 2019

2017

pmx Webserver: A User Friendly Interface for Alchemistry.

Vytautas Gapsys, Bert L. de Groot

J. Chem. Inf. Model., 2017

2015

pmx: Automated protein structure and topology generation for alchemical perturbations.

Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger, Bert L. de Groot

J. Comput. Chem., 2015

2013

Computational analysis of local membrane properties.

Vytautas Gapsys, Bert L. de Groot, Rodolfo Briones

J. Comput. Aided Mol. Des., 2013