Vytautas Gapsys

Also affiliated with Janssen (Belgium), Johnson & Johnson (Israel), Johnson & Johnson (Brazil)

Biochemistry, Genetics and Molecular BiologyComputer ScienceMaterials SciencePhysics and Astronomy

Pilot corpus only

This score is computed over theSindex pilot corpus and does not cover the full scientific literature. Scores are relative to papers we have ingested — papers, authors, and institutions outside the pilot are not represented. Methodology.

Top 100%percentile

0Author DataRank

Indexed papers

0in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Papers

Driven by 8 papers. Top paper: “The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations”.

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

Journal of Computer-Aided Molecular Design(2020)10.1007/s10822-020-00290-5

N/A

0DataRank · unranked

136 citations

Travis Jensen, David R. Slochower, Matteo Aldeghi, Vytautas Gapsys, Dimitris Ntekoumes +12 more

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

ChemRxiv(2020)10.26434/chemrxiv.13225181.v1

N/A

0DataRank · unranked

15 citations

Vytautas Gapsys, Bert L. de Groot, David L. Mobley, H Baumann

Challenges Encountered Applying Equilibrium and Non-Equilibrium Binding Free Energy Calculations

ChemRxiv(2021)10.26434/chemrxiv.13225181.v2

N/A

0DataRank · unranked

4 citations

Vytautas Gapsys, Bert L. de Groot, David L. Mobley, H Baumann

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

ChemRxiv(2022)10.26434/chemrxiv-2022-n2z1c

N/A

0DataRank · unranked

9 citations

Pavan Kumar Behara, Owen Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys +14 more

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

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.3c00039

N/A

0DataRank · unranked

193 citations

Pavan Kumar Behara, Owen Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys +14 more

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

ChemRxiv(2023)10.26434/chemrxiv-2022-n2z1c-v2

N/A

0DataRank · unranked

21 citations

Pavan Kumar Behara, Owen Madin, David F. Hahn, Hyesu Jang, Vytautas Gapsys +14 more

Broadening the scope of binding free energy calculations using a Separated Topologies approach

ChemRxiv(2023)10.26434/chemrxiv-2023-9678k

N/A

0DataRank · unranked

3 citations

Eric Dybeck, Christopher L. McClendon, Frank C. Pickard, Vytautas Gapsys, Laura Pérez‐Benito +5 more

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)10.1021/acs.jpcb.4c07794

N/A

0DataRank · unranked

11 citations

Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica White +11 more