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D3R Grand Challenge 3: Blind Prediction of Protein-Ligand Poses and Affinity Rankings

Zied Gaieb, Conor Parks, Michael Chiu, Huanwang Yang, Chenghua Shao, Patrick Walters, Millard Lambert, Neysa Nevins, Scott D. Bembenek, Stephen K. Burley, Rommie E. Amaro, Michael K. Gilson

Version 1 posted 06 July 2018

684

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1

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Theoretical and Computational Chemistry

Working Paper

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

Mudong Feng, Michael K. Gilson

Version 1 posted 30 December 2020

203

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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

253

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Theoretical and Computational Chemistry

Working Paper

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

Teresa Danielle Bergazin, Ido Ben-Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David Mobley

Version 1 posted 25 June 2020

573

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Theoretical and Computational Chemistry

Working Paper

Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

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

Version 1 posted 20 July 2020

570

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1

Citations

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 1 posted 29 March 2024

367

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Theoretical and Computational Chemistry

Working Paper

D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

conor parks, Zied Gaieb, Michael Chiu, Huanwang Yang, Chenghua Shao, W. Patrick Walters, Johanna M. Jansen, Georgia McGaughey, Richard A. Lewis, Scott D. Bembenek, Michael K. Ameriks, Tara Mirzadegan, Stephen K. Burley, Rommie Amaro, Michael Gilson

Version 1 posted 19 December 2019

1,076

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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

318

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Theoretical and Computational Chemistry

Working Paper

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

Michael K. Gilson, Tom Kurtzman

Version 4 posted 27 February 2024

508

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Theoretical and Computational Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

1,004

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13 results in Michael K. Gilson in Authors: Michael K. Gilson

D3R Grand Challenge 3: Blind Prediction of Protein-Ligand Poses and Affinity Rankings

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

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

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

Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy Calculations

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

D3R Grand Challenge 4: Blind Prediction of Protein-Ligand Poses, Affinity Rankings, and Relative Binding Free Energies

Tuning Potential Functions to Host–Guest Binding Data

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

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

13 results in Authors: Michael K. Gilson