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James C. Gumbart, Ph.D.

Affiliations: 
2013- Physics Georgia Institute of Technology, Atlanta, GA 
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"James Gumbart"
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Parents

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Klaus Schulten grad student 2005-2009 UIUC
Benoit Roux post-doc 2011-2013 Chicago

Children

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Atanu 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)
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