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Showing results 1 to 4 of 4

Issue Date	Title / Author(s) / Citation	File	Altmetrics
2016-11	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 Koenig, Gerhard; Pickard, Frank C.; Huang, Jing; Simmonett, Andrew C.; Tofoleanu, Florentina; Lee, Ju Yong; Dral, Pavlo O.; Prasad, Samarjeet; Jones, Michael; Shao, Yihan; Thiel, Walter; Brooks, Bernard R. Journal of Computer-Aided Molecular Design, Vol.30 No.11, pp.989-1006	DOI
2016-11	Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections Pickard, Frank C.; Koenig, Gerhard; Tofoleanu, Florentina; Lee, Ju Yong; Simmonett, Andrew C.; Shao, Yihan; Ponder, Jay W.; Brooks, Bernard R. Journal of Computer-Aided Molecular Design, Vol.30 No.11, pp.1087-1100	DOI
2017-01	Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge Lee, Ju Yong; Tofoleanu, Florentina; Pickard, Frank C.; Konig, Gerhard; Huang, Jing; Damjanovic, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R. Journal of Computer-Aided Molecular Design, Vol.31 No.1, pp.71-85	DOI
2017-01	Absolute binding free energies for octa-acids and guests in SAMPL5 Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge Tofoleanu, Florentina; Lee, Ju Yong; Pickard, Frank C.; Koenig, Gerhard; Huang, Jing; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R. Journal of Computer-Aided Molecular Design, Vol.31 No.1, pp.107-118	DOI

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