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Physical Chemistry

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Theoretical and Computational Chemistry

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Samuel C. Gill

4 results in Authors: Samuel C. Gill

Theoretical and Computational Chemistry

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Sukanya Sasmal, Samuel C. Gill, Nathan M. Lim, David Mobley

Version 1 posted 23 October 2019

933

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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

605

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Physical Chemistry

Reversibly Sampling Conformations and Binding Modes Using Molecular Darting

Samuel C. Gill, David Mobley

Version 2 posted 28 October 2020

485

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Theoretical and Computational Chemistry

Enhancing Sidechain Rotamer Sampling Using Non-Equilibrium Candidate Monte Carlo

Kalistyn H. Burley, Samuel C. Gill, Nathan M. Lim, David Mobley

Version 2 posted 21 January 2019

1,042

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