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Computational Calorimetry: High-Precision Calculation of Host–Guest Binding Thermodynamics

[Image: see text] We present a strategy for carrying out high-precision calculations of binding free energy and binding enthalpy values from molecular dynamics simulations with explicit solvent. The approach is used to calculate the thermodynamic profiles for binding of nine small molecule guests to...

詳細記述

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書誌詳細
出版年:J Chem Theory Comput
主要な著者: Henriksen, Niel M., Fenley, Andrew T., Gilson, Michael K.
フォーマット: Artigo
言語:Inglês
出版事項: American Chemical Society 2015
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC4614838/
https://ncbi.nlm.nih.gov/pubmed/26523125
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00405
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