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. - Gerhard König; Frank C. Pickard IV; Jing Huang 004; Andrew C. Simmonett; Florentina Tofoleanu; Juyong Lee; Pavlo O. Dral; Samarjeet Prasad; Michael R. Jones; Yihan Shao; Walter Thiel; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections. - Frank C. Pickard IV; Gerhard König; Florentina Tofoleanu; Juyong Lee; Andrew C. Simmonett; Yihan Shao; Jay W. Ponder; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. - Juyong Lee; Florentina Tofoleanu; Frank C. Pickard IV; Gerhard König; Jing Huang 004; Ana Damjanovic; Minkyung Baek; Chaok Seok; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2017)

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. - Florentina Tofoleanu; Juyong Lee; Frank C. Pickard IV; Gerhard König; Jing Huang 004; Minkyung Baek; Chaok Seok; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2017)

Prediction of CB[8] host-guest binding free energies in SAMPL6 using the double-decoupling method. - Kyungreem Han; Phillip S. Hudson; Michael R. Jones; Naohiro Nishikawa; Florentina Tofoleanu; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2018)

Comparison of the umbrella sampling and the double decoupling method in binding free energy predictions for SAMPL6 octa-acid host-guest challenges. - Naohiro Nishikawa; Kyungreem Han; Xiongwu Wu; Florentina Tofoleanu; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2018)