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Theoretical and Computational Chemistry

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Working Paper

(4)

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water sampling

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4 results in Keywords: water sampling

Theoretical and Computational Chemistry

Absolute Binding Free Energy Calculations for Buried Water Molecules

Yunhui Ge, Hannah Baumann, David Mobley

Version 2 posted 29 September 2022

549

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1

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Theoretical and Computational Chemistry

Leveraging a separation of states method for relative binding free energy calculations in systems with trapped waters

Swapnil Wagle, Pascal Merz, Yunhui Ge, Christopher Bayly, David Mobley

Version 2 posted 13 November 2024

329

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Theoretical and Computational Chemistry

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Gregory Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward Harder, Robert Abel, Lingle Wang

Version 1 posted 02 July 2020

1,153

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2

Citations

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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