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Vytautas Gapsys
ORCID
Publication Activity (10 Years)
Years Active: 2013-2022
Publications (10 Years): 8
Top Topics
Drug Design
Protein Structural
Approximate Inference
Grand Challenge
Top Venues
J. Comput. Aided Mol. Des.
J. Chem. Inf. Model.
CoRR
J. Comput. Chem.
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Publications
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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)