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Bernard R Brooks, Ph.D.

Affiliations: 
National Heart, Lung, and Blood Institute National Institutes of Health, Bethesda, MD 
Area:
Computational Biophysics
Website:
http://www.lobos.nih.gov/cbs/
Google:
"Bernard Brooks"
Bio:

Chief, Laboratory of Computational Biology

Mean distance: 7.69
 
SNBCP
BETA: Related publications

Publications

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Hudson PS, Aviat F, Meana-Pañeda R, et al. (2022) Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches. Journal of Computer-Aided Molecular Design
Choi YK, Kern NR, Kim S, et al. (2021) CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems. Journal of Chemical Theory and Computation
Ghorbani M, Hudson PS, Jones MR, et al. (2021) A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge. Journal of Computer-Aided Molecular Design
Wu X, Brooks BR. (2020) Reformulation of the self-guided molecular simulation method. The Journal of Chemical Physics. 153: 094112
Zeindlhofer V, Hudson P, Pálvölgyi ÁM, et al. (2020) Enantiomerization of Axially Chiral Biphenyls: Polarizable MD Simulations in Water and Butylmethylether. International Journal of Molecular Sciences. 21
Roe DR, Brooks BR. (2020) A protocol for preparing explicitly solvated systems for stable molecular dynamics simulations. The Journal of Chemical Physics. 153: 054123
Smith DGA, Burns LA, Simmonett AC, et al. (2020) Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108
Krämer A, Hudson PS, Jones MR, et al. (2020) Multi-phase Boltzmann weighting: accounting for local inhomogeneity in molecular simulations of water-octanol partition coefficients in the SAMPL6 challenge. Journal of Computer-Aided Molecular Design
Patel P, Kuntz DM, Jones MR, et al. (2020) SAMPL6 logP challenge: machine learning and quantum mechanical approaches. Journal of Computer-Aided Molecular Design
Jones MR, Brooks BR. (2020) Quantum chemical predictions of water-octanol partition coefficients applied to the SAMPL6 logP blind challenge. Journal of Computer-Aided Molecular Design
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