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Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
scientific article published on 30 August 2016
Author/s
author: Gerhard König, Frank C Pickard, Jing Huang, Juyong Lee, Pavlo O. Dral, Yihan Shao, Walter Thiel, Bernard R Brooks, Andrew C Simmonett, Florentina Tofoleanu
Work details
Publication date
August 30, 2016
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Language
English
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