Michael K. Gilson

Biochemistry, Genetics and Molecular BiologyComputer SciencePhysics and AstronomyMaterials Science

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 2%percentile

2.0Author DataRank

Indexed papers

2in pilot corpus

datarank_citation_only_1hop_v6· scope data_onlyMethodology

Why this DataRank?

An author's DataRank is the sum of the DataRanks of all 2 indexed papers attributed to them. A prolific author with many moderate-impact papers can outrank one with a single high-impact paper.

Author scores recompute whenever paper DataRanks are refreshed, so this number lags the underlying paper scores by at most one batch run.

Read the full methodology →

The highest-impact dataset this researcher has shared, ranked by DataRank — the single contribution doing the most to lift their data-sharing standing.

BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data

Nucleic Acids Research(2024)10.1093/nar/gkae1075

Top 11%

2.0DataRank

Top 11%187 citations

Linda Hwang, S.K. Burley, Carmen I. Nitsche, Christopher Southan, W. Patrick Walters +2 more

Papers

Driven by 54 papers — median percentile 45. Top paper: “BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data”.

BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data

Nucleic Acids Research(2024)10.1093/nar/gkae1075

Top 11%

2.0DataRank

Top 11%187 citations

Linda Hwang, S.K. Burley, Carmen I. Nitsche, Christopher Southan, W. Patrick Walters +2 more

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

ChemRxiv(2020)10.26434/chemrxiv.13082561.v2

N/A

0DataRank · unranked

31 citations

Daniel G. A. Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

Automated docking refinement and virtual compound screening with absolute binding free energy calculations

bioRxiv (Cold Spring Harbor Laboratory)(2020)10.1101/2020.04.15.043240

N/A

0DataRank · unranked

6 citations

Michael K. Gilson, Germano Heinzelmann

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

ChemRxiv(2020)10.26434/chemrxiv.12429464

N/A

0DataRank · unranked

3 citations

Ido Ben‐Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David L. Mobley +1 more

Mechanistic Analysis of Light-Driven Overcrowded Alkene-Based Molecular Motors by Multiscale Molecular Simulations

ChemRxiv(2020)10.26434/chemrxiv.13499439

N/A

0DataRank · unranked

1 citations

Michael K. Gilson, Mudong Feng

Mechanistic Analysis of Light-Driven Overcrowded Alkene-Based Molecular Motors by Multiscale Molecular Simulations

ChemRxiv(2020)10.26434/chemrxiv.13499439.v1

N/A

0DataRank · unranked

0 citations

Michael K. Gilson, Mudong Feng

Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation

Scientific Reports(2021)10.1038/s41598-020-80769-1

N/A

0DataRank · unranked

121 citations

Michael K. Gilson, Germano Heinzelmann

Stimuli Induced Uptake of Protein‐Like Peptide Brush Polymers

Chemistry - A European Journal(2021)10.1002/chem.202103438

N/A

0DataRank · unranked

8 citations

Jian Yin, Helen Lin, Blayne A. Oliver, Jacquelin K. Kammeyer, Matthew P. Thompson +3 more

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

(2021)10.33774/chemrxiv-2021-l070l-v3

N/A

0DataRank · unranked

18 citations

Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

UCL Discovery (University College London)(2021)10.33774/chemrxiv-2021-rzq4n

N/A

0DataRank · unranked

13 citations

Rima Al‐awar, Rommie E. Amaro, C.H. Arrowsmith, Hátylas Azevedo, Robert A. Batey +34 more

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

(2021)10.33774/chemrxiv-2021-l070l-v4

N/A

0DataRank · unranked

6 citations

Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

Fast Equilibration of Water between Buried Sites and Bulk by MD with Parallel Monte Carlo Water Moves on GPUs

ChemRxiv(2021)10.26434/chemrxiv-2021-mgpfv-v2

N/A

0DataRank · unranked

2 citations

Charles Lin, Brian K. Radak, Woody Sherman, Michael K. Gilson, Ido Ben‐Shalom

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

ChemRxiv(2021)10.26434/chemrxiv-2021-l070l-v4

N/A

0DataRank · unranked

1 citations

Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

Fast Equilibration of Water between Buried Sites and Bulk by MD with Parallel Monte Carlo Water Moves on GPUs

ChemRxiv(2021)10.26434/chemrxiv-2021-mgpfv

N/A

0DataRank · unranked

1 citations

Charles Lin, Brian K. Radak, Woody Sherman, Michael K. Gilson, Ido Ben‐Shalom

Fast Equilibration of Water between Buried Sites and Bulk by MD with Parallel Monte Carlo Water Moves on GPUs

(2021)10.33774/chemrxiv-2021-mgpfv-v2

N/A

0DataRank · unranked

0 citations

Charles Lin, Brian K. Radak, Woody Sherman, Michael K. Gilson, Ido Ben‐Shalom

Fast Equilibration of Water between Buried Sites and Bulk by MD with Parallel Monte Carlo Water Moves on GPUs

(2021)10.33774/chemrxiv-2021-mgpfv

N/A

0DataRank · unranked

0 citations

Charles Lin, Brian K. Radak, Woody Sherman, Michael K. Gilson, Ido Ben‐Shalom

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

ChemRxiv(2021)10.26434/chemrxiv-2021-l070l-v3

N/A

0DataRank · unranked

0 citations

Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan +13 more

CACHE (Critical Assessment of Computational Hit-finding Experiments): A public-private partnership benchmarking initiative to enable the development of computational methods for hit-finding

ChemRxiv(2021)10.26434/chemrxiv-2021-rzq4n

N/A

0DataRank · unranked

0 citations

Rima Al‐awar, Rommie E. Amaro, C.H. Arrowsmith, Hátylas Azevedo, Robert A. Batey +34 more

Absolute binding free energy calculations improve enrichment of actives in virtual compound screening

Scientific Reports(2022)10.1038/s41598-022-17480-w

N/A

0DataRank · unranked

49 citations

Germano Heinzelmann, Michael K. Gilson, Mudong Feng

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

Absolute binding free energy calculations improve enrichment of actives in virtual compound screening

ChemRxiv(2022)10.26434/chemrxiv-2022-mg7hm

N/A

0DataRank · unranked

0 citations

Michael K. Gilson, Germano Heinzelmann, Mudong Feng

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 of Potent and Highly Selective Epoxyketone‐Based Plasmodium Proteasome Inhibitors

Chemistry - A European Journal(2023)10.1002/chem.202203958

N/A

0DataRank · unranked

23 citations

Pavla Fajtová, Jaeson Calla, Gregory LaMonte, Mudong Feng, Frances Rocamora +10 more

Tuning Potential Functions to Host–Guest Binding Data

Journal of Chemical Theory and Computation(2023)10.1021/acs.jctc.3c01050

N/A

0DataRank · unranked

9 citations

Simon Boothroyd, David R. Slochower, David Dotson, Matthew W. Thompson, Jeffrey Wagner +3 more

Structure‐Activity Relationships, Tolerability and Efficacy of Microtubule‐Active 1,2,4‐Triazolo[1,5‐ a ]pyrimidines as Potential Candidates to Treat Human African Trypanosomiasis**

ChemMedChem(2023)10.1002/cmdc.202300193

N/A

0DataRank · unranked

5 citations

Lawrence J. Liu, Carmine Varricchio, Bobby Lucero, Thibault Alle, Wenqian Yang +7 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

Binding of Phenothiazine Drugs to Heptakis-Methylated β-Cyclodextrin Derivatives: Thermodynamics and Structure

ChemRxiv(2023)10.26434/chemrxiv-2023-z5tcm-v2

N/A

0DataRank · unranked

2 citations

Ashley Chen, Michael K. Gilson, Brenda Andrade

Structure-Activity Relationships, Tolerability and Efficacy of Microtubule-Active 1,2,4-Triazolo[1,5- a ]pyrimidines as Potential Candidates to Treat Human African Trypanosomiasis

bioRxiv (Cold Spring Harbor Laboratory)(2023)10.1101/2023.03.11.532093

N/A

0DataRank · unranked

1 citations

Lawrence J. Liu, Carmine Varricchio, Bobby Lucero, Thibault Alle, Wenqian Yang +7 more

Tuning Potential Functions to Host–Guest Binding Data

ChemRxiv(2023)10.26434/chemrxiv-2023-dwlf1

N/A

0DataRank · unranked

1 citations

Simon Boothroyd, David R. Slochower, David Dotson, Matthew W. Thompson, Jeffrey Wagner +3 more

The Free Energy Density of a Fluid and its Role in Solvation and Binding

ChemRxiv(2023)10.26434/chemrxiv-2023-xghmd-v2

N/A

0DataRank · unranked

1 citations

Tom Kurtzman, Michael K. Gilson

The Free Energy Density of a Fluid and its Role in Solvation and Binding

ChemRxiv(2023)10.26434/chemrxiv-2023-xghmd

N/A

0DataRank · unranked

1 citations

Tom Kurtzman, Michael K. Gilson

The Free Energy Density of a Fluid and its Role in Solvation and Binding

ChemRxiv(2023)10.26434/chemrxiv-2023-xghmd-v3

N/A

0DataRank · unranked

1 citations

Tom Kurtzman, Michael K. Gilson

Host-Guest Systems for the SAMPL9 Blinded Prediction Challenge: Phenothiazine as a Privileged Scaffold for Binding to Cyclodextrins

ChemRxiv(2023)10.26434/chemrxiv-2023-z5tcm-v3

N/A

0DataRank · unranked

1 citations

Ashley Chen, Michael K. Gilson, Brenda Andrade

Structure-Based Experimental Datasets for Benchmarking of Protein Simulation Force Fields

PubMed(2023)10.5281/zenodo.7697462

Top 100%

0DataRank

Top 100%0 citations

David A. Case, Julian C.-H. Chen, Lillian T. Chong, D.A. Keedy, Kresten Lindorff‐Larsen +9 more

Binding of Phenothiazine Drugs to Heptakis-Methylated β-Cyclodextrin Derivatives: Thermodynamics and Structure

ChemRxiv(2023)10.26434/chemrxiv-2023-z5tcm

N/A

0DataRank · unranked

0 citations

Ashley Chen, Michael K. Gilson, Brenda Andrade

A fast, convenient, polarizable electrostatic model for molecular dynamics

ChemRxiv(2023)10.26434/chemrxiv-2023-cgrrj

N/A

0DataRank · unranked

0 citations

Michael Schauperl, David L. Mobley, Christopher I. Bayly, Michael K. Gilson, Liangyue Wang

A fast, convenient, polarizable electrostatic model for molecular dynamics

ChemRxiv(2023)10.26434/chemrxiv-2023-cgrrj-v2

N/A

0DataRank · unranked

0 citations

Michael Schauperl, David L. Mobley, Christopher I. Bayly, Michael K. Gilson, Liangyue Wang

A fast, convenient, polarizable electrostatic model for molecular dynamics

ChemRxiv(2023)10.26434/chemrxiv-2023-cgrrj-v3

N/A

0DataRank · unranked

0 citations

Michael Schauperl, David L. Mobley, Christopher I. Bayly, Michael K. Gilson, Liangyue Wang

Rapid, Accurate, Ranking of Protein–Ligand Binding Affinities with VM2, the Second-Generation Mining Minima Method

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.4c00407

N/A

0DataRank · unranked

10 citations

Lawrence E. Stewart, Michael J. Potter, Simon J. Webb, Michael K. Gilson

Free Energy Density of a Fluid and Its Role in Solvation and Binding

Journal of Chemical Theory and Computation(2024)10.1021/acs.jctc.3c01173

N/A

0DataRank · unranked

5 citations

Tom Kurtzman, Michael K. Gilson

The Free Energy Density of a Fluid and its Role in Solvation and Binding

ChemRxiv(2024)10.26434/chemrxiv-2023-xghmd-v4

N/A

0DataRank · unranked

1 citations

Tom Kurtzman, Michael K. Gilson

Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the 2nd –Generation Mining Minima Method

ChemRxiv(2024)10.26434/chemrxiv-2024-tr710

N/A

0DataRank · unranked

1 citations

Lawrence E. Stewart, Michael J. Potter, Simon J. Webb, Michael K. Gilson

Revisiting the Plasmodium falciparum druggable genome using predicted structures and data mining

Research Square(2024)10.21203/rs.3.rs-5412515/v1

N/A

0DataRank · unranked

1 citations

Daisy Chen, John Wallis, Miles G. Siegel, Anna Adam, Selina Bopp +44 more

A fast, convenient, polarizable electrostatic model for molecular dynamics

ChemRxiv(2024)10.26434/chemrxiv-2023-cgrrj-v4

N/A

0DataRank · unranked

0 citations

Michael Schauperl, David L. Mobley, Christopher I. Bayly, Michael K. Gilson, Liangyue Wang

Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the 2nd –Generation Mining Minima Method

ChemRxiv(2024)10.26434/chemrxiv-2024-tr710-v2

N/A

0DataRank · unranked

0 citations

Lawrence E. Stewart, Michael J. Potter, Simon J. Webb, Michael K. Gilson

Rapid, Accurate, Ranking of Protein-Ligand Binding Affinities with VM2, the 2nd –Generation Mining Minima Method

ChemRxiv(2024)10.26434/chemrxiv-2024-tr710-v3

N/A

0DataRank · unranked

0 citations

Lawrence E. Stewart, Michael J. Potter, Simon J. Webb, Michael K. Gilson

Revisiting the Plasmodium falciparum druggable genome using predicted structures and data mining

npj Drug Discovery.(2025)10.1038/s44386-025-00006-5

N/A

0DataRank · unranked

11 citations

Daisy Chen, John Wallis, Miles G. Siegel, Anna Adam, Selina Bopp +44 more

Assessment of Pharmaceutical Protein–Ligand Pose and Affinity Predictions in CASP16

Proteins Structure Function and Bioinformatics(2025)10.1002/prot.70061

N/A

0DataRank · unranked

8 citations

Jérôme Eberhardt, Peter Škrinjar, Janani Durairaj, Xavier Robin, Andriy Kryshtafovych +1 more

Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity

Angewandte Chemie International Edition(2025)10.1002/anie.202505713

N/A

0DataRank · unranked

5 citations

Frank Biedermann, Werner M. Nau, Michael K. Gilson, Jeffry Setiadi

Assessment of Pharmaceutical Protein-Ligand Pose and Affinity Predictions in CASP16

(2025)10.22541/au.174562565.51283311/v1

N/A

0DataRank · unranked

8 citations

Jérôme Eberhardt, Peter Škrinjar, Janani Durairaj, Xavier Robin, Andriy Kryshtafovych +1 more

A simple, polarizable, rigid, 3-point water model using the direct polarization approximation

ChemRxiv(2025)10.26434/chemrxiv-2025-b18hr

N/A

0DataRank · unranked

0 citations

Michael K. Gilson, Liangyue Wang

A simple, polarizable, rigid, 3-point water model using the direct polarization approximation

ChemRxiv(2025)10.26434/chemrxiv-2025-b18hr-v2

N/A

0DataRank · unranked

0 citations

Michael K. Gilson, Liangyue Wang

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

A Simple, Polarizable, Rigid, 3-Point Water Model Using the Direct Polarization Approximation

Journal of Chemical Theory and Computation(2025)10.1021/acs.jctc.5c00603

N/A

0DataRank · unranked

0 citations

Michael K. Gilson, Liangyue Wang

Michael K. Gilson

Indexed papers

Top data-sharing exemplar

Papers