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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.

G. König, F. IV, J. Huang, A. Simmonett, F. Tofoleanu, J. Lee, P. Dral, S. Prasad, M. Jones, Y. Shao, W. Thiel, and B. Brooks. J. Comput. Aided Mol. Des., 30 (11): 989-1006 (2016)

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Stephen Brooks

Christopher Brooks

Lane Brooks

Elliott Brooks

Marc Eric Brooks

Other publications of authors with the same name

ProBiS-CHARMMing: Web Interface for Prediction and Optimization of Ligands in Protein Binding Sites.J. Konc, B. Miller, T. Stular, S. Lesnik, H. III, B. Brooks, and D. Janezic. Journal of Chemical Information and Modeling, 55 (11): 2308-2314 (2015)An improved method for nonbonded list generation: Rapid determination of near-neighbor pairs.R. Petrella, I. Andricioaei, B. Brooks, and M. Karplus. J. Comput. Chem., 24 (2): 222-231 (2003)The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations.U. Borstnik, B. Miller, B. Brooks, and D. Janezic. J. Comput. Chem., 32 (14): 3005-3013 (2011)Self-guided Langevin dynamics via generalized Langevin equation.X. Wu, B. Brooks, and E. Vanden-Eijnden. J. Comput. Chem., 37 (6): 595-601 (2016)Sigma-RF: prediction of the variability of spatial restraints in template-based modeling by random forest.J. Lee, K. Lee, I. Joung, K. Joo, B. Brooks, and J. Lee. BMC Bioinform., (2015)Partition coefficients for the SAMPL5 challenge using transfer free energies.M. Jones, B. Brooks, and A. Wilson. J. Comput. Aided Mol. Des., 30 (11): 1129-1138 (2016)Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challenge.M. Jones, and B. Brooks. J. Comput. Aided Mol. Des., 34 (5): 485-493 (2020)Modeling Of Macromolecular Assemblies with Map Objects.X. Wu, and B. Brooks. BIOCOMP, page 411-420. CSREA Press, (2007)Web-Based Computational Chemistry Education with CHARMMing II: Coarse-Grained Protein Folding.F. IV, B. Miller, V. Schalk, M. Lerner, H. III, and B. Brooks. PLoS Comput. Biol., (2014)Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.P. Hudson, F. Aviat, R. Meana-Pañeda, L. Warrensford, B. Pollard, S. Prasad, M. Jones, H. III, and B. Brooks. J. Comput. Aided Mol. Des., 36 (4): 263-277 (2022)

BibSonomy

Disambiguation of "Brooks, Bernard R."