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Calculating distribution coefficients based on multi-scale ..:
König, Gerhard
;
Pickard IV, Frank C.
;
Huang, Jing
...
Journal of Computer-Aided Molecular Design. 30 (2016) 11 - p. 989-1006 , 2016
Link:
https://doi.org/10.1007/s10822-016-9936-x
RT Journal T1 <Title>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</Title> UL https://suche.suub.uni-bremen.de/peid=cr-10.1007_s10822-016-9936-x&Exemplar=1&LAN=DE A1 König, Gerhard A1 Pickard IV, Frank C. A1 Huang, Jing A1 Simmonett, Andrew C. A1 Tofoleanu, Florentina A1 Lee, Juyong A1 Dral, Pavlo O. A1 Prasad, Samarjeet A1 Jones, Michael A1 Shao, Yihan A1 Thiel, Walter A1 Brooks, Bernard R. PB Springer Science and Business Media LLC YR 2016 SN 0920-654X SN 1573-4951 JF Journal of Computer-Aided Molecular Design VO 30 IS 11 SP 989 OP 1006 LK http://dx.doi.org/https://doi.org/10.1007/s10822-016-9936-x DO https://doi.org/10.1007/s10822-016-9936-x SF ELIB - SuUB Bremen
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