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
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| Description | scientific article published on 30 August 2016 |
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author: Andrew C Simmonett Frank C Pickard Juyong Lee Yihan Shao Pavlo O. Dral Walter Thiel Bernard R Brooks Florentina Tofoleanu Jing Huang Gerhard König |
| Publication date | August 30, 2016 |
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