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Theoretical and Computational Chemistry

Working Paper

Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox

Amanda Li, Michael Gilson

Version 1 posted 05 February 2018

1,076

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Theoretical and Computational Chemistry

Working Paper

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,319

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Organic Chemistry

Working Paper

Experimental Characterization of the Association of Nine Novel Cyclodextrin Derivatives with Two Guest Compounds

Kathryn Kellett, David Slochower, Michael Schauperl, Brendan M. Duggan, Michael Gilson

Version 1 posted 17 July 2020

586

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2

Citations

Theoretical and Computational Chemistry

Working Paper

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

Mudong Feng, Michael Gilson, Germano Heinzelmann

Version 1 posted 11 May 2022

378

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Theoretical and Computational Chemistry

Working Paper

BAT2: An open-source tool for flexible, automated and low cost absolute binding free energy calculations

Germano Heinzelmann, David Huggins, Michael Gilson

Version 2 posted 22 February 2024

933

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Theoretical and Computational Chemistry

Working Paper

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

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

Version 3 posted 10 July 2024

735

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Theoretical and Computational Chemistry

Working Paper

Tuning Potential Functions to Host–Guest Binding Data

Jeffry Setiadi, Simon Boothroyd, David Slochower, David Dotson, Matthew Thompson, Jeffrey Wagner, Lee-Ping Wang, Michael K. Gilson

Version 2 posted 14 December 2023

492

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Biological and Medicinal Chemistry

Working Paper

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

Brenda Andrade, Ashley Chen, Michael K. Gilson

Version 3 posted 14 December 2023

379

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Theoretical and Computational Chemistry

Working Paper

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

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,487

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2

Citations

Theoretical and Computational Chemistry

Working Paper

A fast, convenient, polarizable electrostatic model for molecular dynamics

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

Version 4 posted 10 January 2024

760

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Refine Search

28 results in Michael Gilson in Authors: Michael Gilson

Protein-Ligand Binding Enthalpies from Near-Millisecond Simulations: Analysis of a Preorganization Paradox

Toward Learned Chemical Perception of Force Field Typing Rules

Experimental Characterization of the Association of Nine Novel Cyclodextrin Derivatives with Two Guest Compounds

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

BAT2: An open-source tool for flexible, automated and low cost absolute binding free energy calculations

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

Tuning Potential Functions to Host–Guest Binding Data

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

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

A fast, convenient, polarizable electrostatic model for molecular dynamics

28 results in Authors: Michael Gilson