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9 results in Authors: Tom Kurtzman

Biological and Medicinal Chemistry

Working Paper

Simulating Water Exchange to Buried Binding Sites

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

Version 1 posted 21 December 2018

1,023

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Theoretical and Computational Chemistry

Working Paper

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Lieyang Chen, Anthony Cruz, Steven Ramsey, Callum J. Dickson, José S. Duca, Viktor Hornak, David R. Koes, Tom Kurtzman

Version 1 posted 25 March 2019

1,361

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Citations

Theoretical and Computational Chemistry

Working Paper

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

Lieyang Chen, Anthony Cruz, Daniel R. Roe, Andrew Simmonett, Lauren Wickstrom, Nanjie Deng, Tom Kurtzman

Version 2 posted 17 November 2020

574

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Biological and Medicinal Chemistry

Working Paper

The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin

Peng He, Sheila Sarkar, Emilio Gallicchio, Tom Kurtzman, Lauren Wickstrom

Version 1 posted 24 July 2019

659

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Theoretical and Computational Chemistry

Working Paper

Solvation Thermodynamic Costs of forming Cognate Binding Site Formation

Yeonji Ji, Vjay Molino, Steven Ramsey, Tom Kurtzman

Version 1 posted 16 December 2024

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Biological and Medicinal Chemistry

Working Paper

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

Brian Olson, Anthony Cruz, Lieyang Chen, Mossa Ghattas, Yeonji Ji, Kunhui Huang, Daniel J. McKay, Tom Kurtzman

Version 1 posted 13 May 2020

752

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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

779

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Theoretical and Computational Chemistry

Working Paper

Development of receptor desolvation scoring and covalent sampling in DOCK 6: methods evaluated on a RAS test set

Y. Stanley Tan, Mayukh Chakrabarti, Reed M Stein, Lauren E Prentis, Robert C Rizzo, Tom Kurtzman, Marcus Fischer, Trent E Balius

Version 1 posted 09 September 2024

143

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Theoretical and Computational Chemistry

Working Paper

A Self Consistent Approach to Rotamer and Protonation State Assignments (RAPA): Moving Beyond Single Protein Configurations

Mossa Ghattas, Prerna Gera, Steven Ramsey, Anthony Cruz Balberdy, Nathaniel Abraham, Daniel McKay, Tom Kurtzman

Version 1 posted 17 December 2024

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9 results in Tom Kurtzman in Authors: Tom Kurtzman

Simulating Water Exchange to Buried Binding Sites

Hidden Bias in the DUD-E Dataset Leads to Misleading Performance of Deep Learning in Structure-Based Virtual Screening

Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory

The Role of Displacing Confined Solvent in the Conformational Equilibrium of β-Cyclodextrin

Solvation Thermodynamic Costs of forming Cognate Binding Site Formation

An Online Repository of Solvation Thermodynamic and Structural Maps of SARS-CoV-2 Targets

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

Development of receptor desolvation scoring and covalent sampling in DOCK 6: methods evaluated on a RAS test set

A Self Consistent Approach to Rotamer and Protonation State Assignments (RAPA): Moving Beyond Single Protein Configurations

9 results in Authors: Tom Kurtzman