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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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GIST

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3 results in Keywords: GIST

Theoretical and Computational Chemistry

WaterKit: thermodynamic profiling of protein hydration sites

Jerome Eberhardt, Stefano Forli

Version 1 posted 01 November 2022

704

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Theoretical and Computational Chemistry

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

627

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Biological and Medicinal Chemistry

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

694

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