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"Calculating distribution coefficients based on multi-scale free energy ..."
Gerhard König et al. (2016)
- 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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