Published in
Springer, Journal of Computer-Aided Molecular Design, 11(30), p. 989-1006, 2016
DOI: 10.1007/s10822-016-9936-x
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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
Journal article published in 2016 by
Gerhard König 
,
Frank C. Pickard ,
Jing Huang,
Andrew C. Simmonett,
Florentina Tofoleanu,
Juyong Lee ,
Pavlo O. Dral ,
Samarjeet Prasad,
Michael Jones,
Yihan Shao,
Walter Thiel,
Bernard R. Brooks
,
Frank C. Pickard ,
Jing Huang,
Andrew C. Simmonett,
Florentina Tofoleanu,
Juyong Lee ,
Pavlo O. Dral ,
Samarjeet Prasad,
Michael Jones,
Yihan Shao,
Walter Thiel,
Bernard R. Brooks
This paper is made freely available by the publisher.
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