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Bernard R. Brooks

national heart, lung and blood institute and national institutes of health

76H-index
419Paper Count
5.8WCitation Count
Published Papers 190
Publication Date
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Machine Learning-Driven Drug Repurposing for KRAS G12C and KRAS G12D Inhibition
errACS Omega
IF4.3
err2026-05-22
err0
errOAAI
errGianluca Fuschi; Julia St. Germain; David Bebensee; Christophe Moawad; Arina Aladysheva; Ashraf Mohamed; Bernard R. Brooks; Rajkumar Savai; Eiman Elwakeel; Muhamed Amin
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Comparison of Protein-Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields
errJournal of Chemical Information and Modeling
IF5.3
err2026-05-01
err0
PREAI
errBojarski, Krzysztof K.; Wesolowski, Patryk A.; Dewan, Diksha; Dziadek, Lukasz J.; Neuman, Vilmos; Brooks, Bernard R.; Czub, Jacek; Zacharias, Martin; Sieradzan, Adam K.; Wales, David J.
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The scientific legacy of Martin Karplus from the perspective of his collaborators
errBiophysical Journal
IF3.1
err2026-04-01
err0
PREAI
errIoan Andricioaei; Robert B. Best; Robert R. Birge; Stefan Boresch; Axel Brunger; Bernard R. Brooks; Matthias Buck; Rafael Brüschweiler; Amedeo Caflisch; David A. Case; Qiang Cui; Annick Dejaegere; Aaron R. Dinner; Ron Elber; Jeffrey D. Evanseck; Jiali Gao; Hong Guo; Roderick E. Hubbard; John Kuriyan; Diane Joseph-McCarthy
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Graph Neural Networks Model Based on Atomic Hybridization for Predicting Drug Targets
errJournal of Chemical Information and Modeling
IF5.3
err2026-03-16
err0
PREAI
errAshraf Mohamed; Noha Galal; Bernard R. Brooks; Muhamed Amin
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Mechanism of Hydrolytic Instability of ZIF-8 in Aqueous and Buffered Media: Implications on Drug Delivery Applications
errACS Omega
IF4.3
err2026-03-16
err0
errOAAI
errEman Wahid; Worood A. El-Mehalmey; Asmaa Naser; Muhamed Amin; Bernard R. Brooks; Abdelrahman S. Mayhoub; Mohamed H. Alkordi
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Characterizing the Ion-Conductive State of the α7-Nicotinic Acetylcholine Receptor via Single-Channel Measurements and Molecular Dynamics Simulations
errThe Journal of Physical Chemistry B
IF2.9
err2026-02-06
err0
PREAI
errNauman Sultan; Gisela D. Cymes; Ada Chen; Bernard Brooks; Claudio Grosman; Ana Damjanovic
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Self-Guided Molecular Simulation Methods
errINTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
IF4.9
err2025-10-26
err0
PREAI
errWu, Xiongwu; Brooks, Bernard R.
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Accurate Free Energy Calculation via Multiscale Simulations Driven by Hybrid Machine Learning and Molecular Mechanics Potentials
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-04
err0
errOAAI
errXujian Wang; Xiongwu Wu; Bernard R. Brooks; Junmei Wang
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apoCHARMM: High-performance molecular dynamics simulations on GPUs for advanced simulation methods
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2025-05-09
err0
errOAAI
errPrasad, Samarjeet; Aviat, Felix; Gonzales II, James E.; Brooks, Bernard R.
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An analysis of the structural changes of the oxygen evolving complex of Photosystem II in the S1 and S3 states revealed by serial femtosecond crystallography
errBIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
IF2.7
err2025-04-01
err1
PREAI
errYehia, Salma; Wang, Jimin; Brudvig, Gary W.; Gunner, M. R.; Brooks, Bernard R.; Amin, Muhamed
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Predicting Iron-Sulfur Cluster Redox Potentials: A Simple Model Derived from Protein Structures
errACS OMEGA
IF4.3
err2025-04-01
err0
errOAAI
errMin, Jiyeon; Ali, Fidaa; Brooks, Bernard R.; Bruce, Barry D.; Amin, Muhamed
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errSave
Leveraging-Induced Polarization for Drug Discovery: Efficient IC50 Prediction Using Minimal Features
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-03-20
err0
PREAI
errMohamed, Ashraf; Brooks, Bernard R.; Amin, Muhamed
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Self-Guided Molecular Simulation to Enhance Concerted Motion
errINTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
IF4.9
err2025-02-25
err0
errOAAI
errWu, Xiongwu; Brooks, Bernard R.
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The oxidation of the [4Fe-4S] cluster of DNA primase alters the binding energies with DNA and RNA primers
errBIOPHYSICAL JOURNAL
IF3.1
err2024-06-01
err1
PREAI
errAmin, Muhamed; Brooks, Bernard R.
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Mapping the Oxygens in the Oxygen-Evolving Complex of Photosystem II by Their Nucleophilicity Using Quantum Descriptors
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-02-02
err1
errOAAI
errAmin, Muhamed; Kaur, Divya; Brudvig, Gary W.; Brooks, Bernard R.
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MPI-parallelization of the grid inhomogeneous solvation theory calculation
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2023-12-10
err2
PREAI
errRoe, Daniel R.; Brooks, Bernard R.
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Ion channel selectivity through ion- modulated changes of selectivity filter pKa values
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2023-06-20
err4
errOAAI
errChen, Ada Y.; Brooks, Bernard R.; Damjanovic, Ana
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Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase (vol 14, 2239, 2023)
errNATURE COMMUNICATIONS
IF15.7
err2023-05-05
err0
errOAAI
errMaschietto, Federica; Morzan, Uriel N.; Tofoleanu, Florentina; Gheeraert, Aria; Chaudhuri, Apala; Kyro, Gregory W.; Nekrasov, Peter; Brooks, Bernard; Loria, J. Patrick; Rivalta, Ivan; Batista, Victor S.
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Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase
errNATURE COMMUNICATIONS
IF15.7
err2023-04-19
err11
errOAAI
errMaschietto, Federica; Morzan, Uriel N.; Tofoleanu, Florentina; Gheeraert, Aria; Chaudhuri, Apala; Kyro, Gregory W.; Nekrasov, Peter; Brooks, Bernard; Loria, J. Patrick; Rivalta, Ivan; Batista, Victor S.
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Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2022-05-22
err13
errOAAI
errHudson, Phillip S.; Aviat, Felix; Meana-Paneda, Ruben; Warrensford, Luke; Pollard, Benjamin C.; Prasad, Samarjeet; Jones, Michael R.; Woodcock, H. Lee; Brooks, Bernard R.
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Research Directions

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Co-authors
Cooperation Journals
D
Donald G. Truhlar
H-index: 187 · Papers: 1.9K
W
William A. Goddard
H-index: 184 · Papers: 2.4K
A
Ad Bax
H-index: 145 · Papers: 626
A
Alexis T. Bell
H-index: 133 · Papers: 1.0K
M
Martin Head‐Gordon
H-index: 130 · Papers: 1.0K
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