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James C. Gumbart
James C. Gumbart
Georgia Tech
Bestätigte E-Mail-Adresse bei physics.gatech.edu - Startseite
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Zitiert von
Zitiert von
Jahr
Scalable molecular dynamics with NAMD
JC Phillips, R Braun, W Wang, J Gumbart, E Tajkhorshid, E Villa, C Chipot, ...
Journal of computational chemistry 26 (16), 1781-1802, 2005
192912005
Rapid parameterization of small molecules using the force field toolkit
CG Mayne, J Saam, K Schulten, E Tajkhorshid, JC Gumbart
Journal of computational chemistry 34 (32), 2757-2770, 2013
5782013
The adaptive biasing force method: Everything you always wanted to know but were afraid to ask
J Comer, JC Gumbart, J Hénin, T Lelièvre, A Pohorille, C Chipot
The Journal of Physical Chemistry B 119 (3), 1129-1151, 2014
5132014
Structural insight into the biogenesis of β-barrel membrane proteins
N Noinaj, AJ Kuszak, JC Gumbart, P Lukacik, H Chang, NC Easley, ...
Nature 501 (7467), 385-390, 2013
4892013
Standard binding free energies from computer simulations: What is the best strategy?
JC Gumbart, B Roux, C Chipot
Journal of chemical theory and computation 9 (1), 794-802, 2013
3792013
Cryo-EM structure of the ribosome–SecYE complex in the membrane environment
J Frauenfeld, J Gumbart, EO Sluis, S Funes, M Gartmann, B Beatrix, ...
Nature structural & molecular biology 18 (5), 614-621, 2011
3722011
Structure of monomeric yeast and mammalian Sec61 complexes interacting with the translating ribosome
T Becker, S Bhushan, A Jarasch, JP Armache, S Funes, F Jossinet, ...
science 326 (5958), 1369-1373, 2009
3702009
Structural basis for iron piracy by pathogenic Neisseria
N Noinaj, NC Easley, M Oke, N Mizuno, J Gumbart, E Boura, AN Steere, ...
Nature 483 (7387), 53-58, 2012
3112012
Molecular dynamics simulations of membrane channels and transporters
F Khalili-Araghi, J Gumbart, PC Wen, M Sotomayor, E Tajkhorshid, ...
Current opinion in structural biology 19 (2), 128-137, 2009
2812009
Molecular dynamics simulations of proteins in lipid bilayers
J Gumbart, Y Wang, A Aksimentiev, E Tajkhorshid, K Schulten
Current opinion in structural biology 15 (4), 423-431, 2005
2482005
Lateral opening and exit pore formation are required for BamA function
N Noinaj, AJ Kuszak, C Balusek, JC Gumbart, SK Buchanan
Structure 22 (7), 1055-1062, 2014
2382014
Constant electric field simulations of the membrane potential illustrated with simple systems
J Gumbart, F Khalili-Araghi, M Sotomayor, B Roux
Biochimica et Biophysica Acta (BBA)-Biomembranes 1818 (2), 294-302, 2012
2372012
Simulation-based approaches for determining membrane permeability of small compounds
CT Lee, J Comer, C Herndon, N Leung, A Pavlova, RV Swift, C Tung, ...
Journal of chemical information and modeling 56 (4), 721-733, 2016
2302016
Efficient determination of protein–protein standard binding free energies from first principles
JC Gumbart, B Roux, C Chipot
Journal of chemical theory and computation 9 (8), 3789-3798, 2013
2222013
The β-barrel assembly machinery in motion
N Noinaj, JC Gumbart, SK Buchanan
Nature Reviews Microbiology 15 (4), 197-204, 2017
2162017
Structure of the SecY channel during initiation of protein translocation
E Park, JF Ménétret, JC Gumbart, SJ Ludtke, W Li, A Whynot, TA Rapoport, ...
Nature 506 (7486), 102-106, 2014
1812014
Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19
A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ...
Journal of chemical information and modeling 60 (12), 5832-5852, 2020
1802020
Architecture and assembly of the G ram‐positive cell wall
M Beeby, JC Gumbart, B Roux, GJ Jensen
Molecular microbiology 88 (4), 664-672, 2013
1702013
Structural and functional characterization of the LPS transporter LptDE from Gram-negative pathogens
I Botos, N Majdalani, SJ Mayclin, JG McCarthy, K Lundquist, D Wojtowicz, ...
Structure 24 (6), 965-976, 2016
1542016
Escherichia coli peptidoglycan structure and mechanics as predicted by atomic-scale simulations
JC Gumbart, M Beeby, GJ Jensen, B Roux
PLoS computational biology 10 (2), e1003475, 2014
1482014
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