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"Calculating distribution coefficients based on multi-scale free energy ..."

Gerhard König et al. (2016)

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DOI: 10.1007/S10822-016-9936-X

access: closed

type: Journal Article

metadata version: 2020-04-16

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  - journals/jcamd/KonigPHSTLDPJST16
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  - https://dblp.org/rec/journals/jcamd/KonigPHSTLDPJST16
Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks:
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. J. Comput. Aided Mol. Des. 30(11): 989-1006 (2016)

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