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Buried Cavities

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2 results in Keywords: Buried Cavities

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

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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

570

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