Vytautas Gapsys

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Active since

2011

Affiliations

Max Planck Institute for Biophysical Chemistry(Current)

Janssen (Belgium)

Max Planck Institute for Multidisciplinary Sciences

University of California, Irvine

Max Planck Institute for Dynamics and Self-Organization

Vytautas Gapsys is an author at Max Planck Institute for Biophysical Chemistry specializing in computational chemistry, natural sciences, and structural biology.

ORCID

Publications per year

2011–2025

Publications

Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment

Sarah Rauscher, Vytautas Gapsys, Michał J. Gajda et al. · Journal of Chemical Theory and Computation · 2015 · 449 citations · Full text

Natural Sciences, Biochemistry, Biophysics +16

pmx: Automated protein structure and topology generation for alchemical perturbations

Vytautas Gapsys, Servaas Michielssens, Daniel Seeliger et al. · Journal of Computational Chemistry · 2014 · 300 citations · Full text

Natural Sciences, Biophysics, Computational Biophysics +16

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Vytautas Gapsys, Laura Pérez‐Benito, Matteo Aldeghi et al. · Chemical Science · 2019 · 298 citations · Full text

Natural Sciences, Biophysics, Chemistry +17

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin et al. · Journal of Chemical Theory and Computation · 2023 · 189 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Computational analysis of local membrane properties

Vytautas Gapsys, Bert L. de Groot, Rodolfo Briones · Journal of Computer-Aided Molecular Design · 2013 · 187 citations · Full text

Natural Sciences, Biochemistry, Biophysics +17

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