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Physical Chemistry

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Theoretical and Computational Chemistry

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Over 3 years

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Keywords

SAMPL7

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3 results in Keywords: SAMPL7

Physical Chemistry

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Version 2 posted 27 July 2020

615

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Physical Chemistry

SAMPL7 TrimerTrip Host-Guest Binding Affinities from Extensive Alchemical and End-Point Free Energy Calculations

Zhe Huai, Huaiyu Yang, Xiao Li, Zhaoxi Sun

Version 2 posted 29 September 2020

719

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Theoretical and Computational Chemistry

Stacking Gaussian Processes to Improve pKa Predictions in the SAMPL7 Challenge

Robert Raddi, Vincent Voelz

Version 1 posted 24 May 2021

389

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