Samar P.
König, G., Pickard, FC., Huang, J., Simmonett, AC., Tofoleanu, F., Lee, J., Dral, PO., Prasad, S., Jones, M., Shao, Y., Thiel, W., Brooks, BR., 2016, Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexanetransfer in the SAMPL5 challenge, J Comput Aided Mol Des. 2016 Nov;30(11):989-1006. PMID: 27577746 PubMed
