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Biological and Medicinal Chemistry

(2)

Theoretical and Computational Chemistry

(4)

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Working Paper

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Ido Ben-Shalom

4 results in Authors: Ido Ben-Shalom

Theoretical and Computational Chemistry

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

595

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1

Citations

Biological and Medicinal Chemistry

Simulating Water Exchange to Buried Binding Sites

Ido Ben-Shalom, charles Lin, Tom Kurtzman, ross walker, Michael Gilson

Version 1 posted 21 December 2018

1,018

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Theoretical and Computational Chemistry

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

607

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Theoretical and Computational Chemistry

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

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

Version 2 posted 27 August 2021

694

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2

Citations