James C. Gumbart, Ph.D.
Affiliations: | 2013- | Physics | Georgia Institute of Technology, Atlanta, GA |
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"James Gumbart"Mean distance: 8.86 | S | N | B | C | P |
Parents
Sign in to add mentorKlaus Schulten | grad student | 2005-2009 | UIUC |
Benoit Roux | post-doc | 2011-2013 | Chicago |
Children
Sign in to add traineeAtanu Acharya | post-doc | Georgia Tech | |
Byeongjae Chun | research scientist |
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Publications
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Acharya A, Agarwal R, Baker M, et al. (2020) Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. Chemrxiv : the Preprint Server For Chemistry |
Zanetti-Polzi L, Smith M, Chipot C, et al. (2020) Tuning Proton Transfer Thermodynamics in SARS-Cov-2 Main Protease: Implications for Catalysis and Inhibitor Design. Chemrxiv : the Preprint Server For Chemistry |
Sandoz KM, Moore RA, Beare PA, et al. (2020) β-Barrel proteins tether the outer membrane in many Gram-negative bacteria. Nature Microbiology |
Pang YT, Pavlova A, Tajkhorshid E, et al. (2020) Parameterization of a drug molecule with a halogen σ-hole particle using ffTK: Implementation, testing, and comparison. The Journal of Chemical Physics. 153: 164104 |
Pavlova A, Lynch DL, Daidone I, et al. (2020) Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease. Biorxiv : the Preprint Server For Biology |
Acharya A, Stockmann J, Beyer L, et al. (2020) The Effect of (-)-Epigallocatechin-3-Gallate on the Amyloid-β Secondary Structure. Biophysical Journal |
Domínguez-Medina CC, Pérez-Toledo M, Schager AE, et al. (2020) Outer membrane protein size and LPS O-antigen define protective antibody targeting to the Salmonella surface. Nature Communications. 11: 851 |
Hwang H, Hazel A, Lian P, et al. (2019) A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins. Journal of Computational Chemistry |
Hazel A, Abdali N, Leus I, et al. (2019) Conformational dynamics of AcrA govern multidrug efflux pump assembly. Acs Infectious Diseases |
McCaslin TG, Pagba CV, Hwang H, et al. (2019) Tyrosine, cysteine, and proton coupled electron transfer in a ribonucleotide reductase-inspired beta hairpin maquette. Chemical Communications (Cambridge, England) |