Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters

Title
Evaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host–Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 13, Issue 9, Pages 4253-4269
Publisher
American Chemical Society (ACS)
Online
2017-07-12
DOI
10.1021/acs.jctc.7b00359

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