James C Gumbart (J C Gumbart)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 76

Top Topics

Structural Basis

Saccharomyces Cerevisiae

Molecular Dynamics

Top Venues

ACS infectious diseases

The journal of physical chemistry. B

Journal of medicinal chemistry

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Zixing Fan, Anna Pavlova, Matthew C Jenkins, Leda Bassit, Mohammad Salman, Diane L Lynch, Dharmeshkumar J Patel, Maksym Korablyov, Neal K Devaraj, Raymond F Schinazi, James C Gumbart
Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers. ACS infectious diseases 10 (4) (2024)
Zixing Fan, Anna Pavlova, Matthew C Jenkins, Leda Bassit, Mohammad Salman, Diane L Lynch, Dharmeshkumar J Patel, Maksym Korablyov, Neal K Devaraj, Raymond F Schinazi, James C Gumbart
Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers. ACS infectious diseases 10 (4) (2024)
David Ryoo, Hyea Hwang, James C Gumbart
Thicket and Mesh: How the Outer Membrane Can Resist Tension Imposed by the Cell Wall. The journal of physical chemistry. B 128 (22) (2024)
Zixing Fan, Anna Pavlova, Matthew C Jenkins, Leda Bassit, Mohammad Salman, Diane L Lynch, Dharmeshkumar J Patel, Maksym Korablyov, Neal K Devaraj, Raymond F Schinazi, James C Gumbart
Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers. ACS infectious diseases 10 (4) (2024)
Zixing Fan, Anna Pavlova, Matthew C Jenkins, Leda Bassit, Mohammad Salman, Diane L Lynch, Dharmeshkumar J Patel, Maksym Korablyov, Neal K Devaraj, Raymond F Schinazi, James C Gumbart
Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers. ACS infectious diseases (2024)
Dongxia Wang, Zijian Zhang, Jakub Baudys, Christopher Haynes, Sarah H Osman, Bin Zhou, John R Barr, James C Gumbart
Enhanced Surface Accessibility of SARS-CoV-2 Omicron Spike Protein Due to an Altered Glycosylation Profile. ACS infectious diseases (2024)
Vishva Natarajan, Vardhan Satalkar, James C Gumbart, Matthew P Torres
Molecular Dynamics Reveals Altered Interactions between Belzutifan and HIF-2 with Natural Variant G323E or Proximal Phosphorylation at T324. ACS omega 9 (36) (2024)
Dongxia Wang, Zijian Zhang, Jakub Baudys, Christopher Haynes, Sarah H Osman, Bin Zhou, John R Barr, James C Gumbart
Enhanced Surface Accessibility of SARS-CoV-2 Omicron Spike Protein Due to an Altered Glycosylation Profile. ACS infectious diseases 10 (6) (2024)
David Ryoo, Hyea Hwang, James C Gumbart
Thicket and Mesh: How the Outer Membrane Can Resist Tension Imposed by the Cell Wall. The journal of physical chemistry. B 128 (22) (2024)
Kevin Wu, Samuel Itskanov, Diane L Lynch, Yuanyuan Chen, Aasha Turner, James C Gumbart, Eunyong Park
Substrate recognition mechanism of the endoplasmic reticulum-associated ubiquitin ligase Doa10. Nature communications 15 (1) (2024)
Kevin Wu, Samuel Itskanov, Diane L Lynch, Yuanyuan Chen, Aasha Turner, James C Gumbart, Eunyong Park
Substrate recognition mechanism of the endoplasmic reticulum-associated ubiquitin ligase Doa10. Nature communications 15 (1) (2024)
Kevin Wu, Samuel Itskanov, Diane L Lynch, Yuanyuan Chen, Aasha Turner, James C Gumbart, Eunyong Park
Substrate recognition mechanism of the endoplasmic reticulum-associated ubiquitin ligase Doa10. Nature communications 15 (1) (2024)
Dongxia Wang, Zijian Zhang, Jakub Baudys, Christopher Haynes, Sarah H Osman, Bin Zhou, John R Barr, James C Gumbart
Enhanced Surface Accessibility of SARS-CoV-2 Omicron Spike Protein Due to an Altered Glycosylation Profile. ACS infectious diseases 10 (6) (2024)
Kevin Wu, Samuel Itskanov, Diane L Lynch, Yuanyuan Chen, Aasha Turner, James C Gumbart, Eunyong Park
Substrate recognition mechanism of the endoplasmic reticulum-associated ubiquitin ligase Doa10. Nature communications 15 (1) (2024)
Svitlana Babii, Wei Li, Lixinhao Yang, Anna E Grzegorzewicz, Mary Jackson, James C Gumbart, Helen I Zgurskaya
Allosteric coupling of substrate binding and proton translocation in MmpL3 transporter from Mycobacterium tuberculosis . mBio (2024)
David Ryoo, Hyea Hwang, James C Gumbart
Thicket and Mesh: How the Outer Membrane Can Resist Tension Imposed by the Cell Wall. The journal of physical chemistry. B 128 (22) (2024)
Zixing Fan, Anna Pavlova, Matthew C Jenkins, Leda Bassit, Mohammad Salman, Diane L Lynch, Dharmeshkumar J Patel, Maksym Korablyov, Neal K Devaraj, Raymond F Schinazi, James C Gumbart
Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers. ACS infectious diseases 10 (4) (2024)
Zixing Fan, Anna Pavlova, Matthew C Jenkins, Leda Bassit, Mohammad Salman, Diane L Lynch, Dharmeshkumar J Patel, Maksym Korablyov, Neal K Devaraj, Raymond F Schinazi, James C Gumbart
Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers. ACS infectious diseases 10 (4) (2024)
Kevin Wu, Samuel Itskanov, Diane L Lynch, Yuanyuan Chen, Aasha Turner, James C Gumbart, Eunyong Park
Substrate recognition mechanism of the endoplasmic reticulum-associated ubiquitin ligase Doa10. Nature communications 15 (1) (2024)
Dongxia Wang, Zijian Zhang, Jakub Baudys, Christopher Haynes, Sarah H Osman, Bin Zhou, John R Barr, James C Gumbart
Enhanced Surface Accessibility of SARS-CoV-2 Omicron Spike Protein Due to an Altered Glycosylation Profile. ACS infectious diseases 10 (6) (2024)
Zixing Fan, Anna Pavlova, Matthew C Jenkins, Leda Bassit, Mohammad Salman, Diane L Lynch, Dharmeshkumar J Patel, Maksym Korablyov, Neal K Devaraj, Raymond F Schinazi, James C Gumbart
Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers. ACS infectious diseases 10 (4) (2024)
David Ryoo, Hyea Hwang, James C Gumbart
Thicket and Mesh: How the Outer Membrane Can Resist Tension Imposed by the Cell Wall. The journal of physical chemistry. B 128 (22) (2024)
Benjamin Russell Lewis, Muhammad R Uddin, Katie M Kuo, Laila M N Shah, Nicola J Harris, Paula J Booth, Dietmar Hammerschmid, James C Gumbart, Helen I Zgurskaya, Eamonn Reading
Mg 2+ -dependent mechanism of environmental versatility in a multidrug efflux pump. bioRxiv : the preprint server for biology (2024)
David Ryoo, Hyea Hwang, James C Gumbart
Thicket and Mesh: How the Outer Membrane Can Resist Tension Imposed by the Cell Wall. The journal of physical chemistry. B (2024)
Benjamin Russell Lewis, Muhammad R Uddin, Katie M Kuo, Laila M N Shah, Nicola J Harris, Paula J Booth, Dietmar Hammerschmid, James C Gumbart, Helen I Zgurskaya, Eamonn Reading
Mg 2+ -dependent mechanism of environmental versatility in a multidrug efflux pump. bioRxiv : the preprint server for biology (2024)
Sue Im Sim, Yuanyuan Chen, Diane L Lynch, James C Gumbart, Eunyong Park
Structural basis of mitochondrial protein import by the TIM23 complex. Nature (2023)
Benjamin Russell Lewis, Muhammad R Uddin, Mohammad Moniruzzaman, Katie M Kuo, Anna J Higgins, Laila M N Shah, Frank Sobott, Jerry M Parks, Dietmar Hammerschmid, James C Gumbart, Helen I Zgurskaya, Eamonn Reading
Conformational restriction shapes the inhibition of a multidrug efflux adaptor protein. Nature communications 14 (1) (2023)
Katie M Kuo, Jinchan Liu, Anna Pavlova, James C Gumbart
Drug Binding to BamA Targets Its Lateral Gate. The journal of physical chemistry. B (2023)
Marharyta Blazhynska, James C Gumbart, Haochuan Chen, Emad Tajkhorshid, Benoı T Roux, Christophe J Chipot
A Rigorous Framework for Calculating Protein-Protein Binding Affinities in Membranes. Journal of chemical theory and computation (2023)
Victor G Lui, Manfred Hoenig, Berenice Cabrera-Martinez, Ryan M Baxter, Josselyn E Garcia-Perez, Olivia Bailey, Atanu Acharya, Karl Lundquist, Jesusa Capera, Paul Matusewicz, Frederike A Hartl, Marco D'Abramo, Josephine Alba, Eva-Maria Jacobsen, Doris Niewolik, Myriam Lorenz, Ulrich Pannicke, Ansgar S Schulz, Klaus-Michael Debatin, Wolfgang W A Schamel, Susana Minguet, James C Gumbart, Michael L Dustin, John C Cambier, Klaus Schwarz, Elena W Y Hsieh
A partial human LCK defect causes a T cell immunodeficiency with intestinal inflammation. The Journal of experimental medicine 221 (1) (2023)
Dustin J E Huard, Abigail M Johnson, Zixing Fan, Lydia G Kenney, Manlin Xu, Ran Drori, James C Gumbart, Sheng Dai, Raquel L Lieberman, Jennifer B Glass
Molecular basis for inhibition of methane clathrate growth by a deep subsurface bacterial protein. PNAS nexus 2 (8) (2023)
Diane L Lynch, Anna Pavlova, Zixing Fan, James C Gumbart
Understanding Virus Structure and Dynamics through Molecular Simulations. Journal of chemical theory and computation (2023)
Laura Rotolo, Daryll Vanover, Nicholas C Bruno, Hannah E Peck, Chiara Zurla, Jackelyn Murray, Richard K Noel, Laura O'Farrell, Mariluz Araínga, Nichole Orr-Burks, Jae Yeon Joo, Lorena C S Chaves, Younghun Jung, Jared P Beyersdorf, Sanjeev Gumber, Ricardo Guerrero-Ferreira, Santiago Cornejo, Merrilee Thoresen, Alicia K Olivier, Katie M Kuo, James C Gumbart, Amelia R Woolums, François J Villinger, Eric R Lafontaine, Robert J Hogan, Neal K Devaraj, Philip J Santangelo
Species-agnostic polymeric formulations for inhalable messenger RNA delivery to the lung. Nature materials (2022)
Pankaj Bhattarai, Pooja Hegde, Wei Li, Pavan Kumar Prathipati, Casey M Stevens, Lixinhao Yang, Hinman Zhou, Amit Pandya, Katie Cunningham, Jenny Grissom, Mariaelena Roman Sotelo, Melanie Sowards, Lilian Calisto, Christopher J Destache, Sonia Rocha-Sanchez, James C Gumbart, Helen I Zgurskaya, Mary Jackson, E Jeffrey North
Structural Determinants of Indole-2-carboxamides: Identification of Lead Acetamides with Pan Antimycobacterial Activity. Journal of medicinal chemistry (2022)
Anna Pavlova, Leda Bassit, Bryan D Cox, Maksym Korablyov, Christophe J Chipot, Dharmeshkumar Patel, Diane L Lynch, Franck Amblard, Raymond F Schinazi, James C Gumbart
The Mechanism of Action of Hepatitis B Virus Capsid Assembly Modulators Can Be Predicted from Binding to Early Assembly Intermediates. Journal of medicinal chemistry 65 (6) (2022)
Pankaj Bhattarai, Pooja Hegde, Wei Li, Pavan Kumar Prathipati, Casey M Stevens, Lixinhao Yang, Hinman Zhou, Amit Pandya, Katie Cunningham, Jenny Grissom, Mariaelena Roman Sotelo, Melanie Sowards, Lilian Calisto, Christopher J Destache, Sonia Rocha-Sanchez, James C Gumbart, Helen I Zgurskaya, Mary Jackson, E Jeffrey North
Structural Determinants of Indole-2-carboxamides: Identification of Lead Acetamides with Pan Antimycobacterial Activity. Journal of medicinal chemistry 66 (1) (2022)
Pankaj Bhattarai, Pooja Hegde, Wei Li, Pavan Kumar Prathipati, Casey M Stevens, Lixinhao Yang, Hinman Zhou, Amit Pandya, Katie Cunningham, Jenny Grissom, Mariaelena Roman Sotelo, Melanie Sowards, Lilian Calisto, Christopher J Destache, Sonia Rocha-Sanchez, James C Gumbart, Helen I Zgurskaya, Mary Jackson, E Jeffrey North
Structural Determinants of Indole-2-carboxamides: Identification of Lead Acetamides with Pan Antimycobacterial Activity. Journal of medicinal chemistry 66 (1) (2022)
Pankaj Bhattarai, Pooja Hegde, Wei Li, Pavan Kumar Prathipati, Casey M Stevens, Lixinhao Yang, Hinman Zhou, Amit Pandya, Katie Cunningham, Jenny Grissom, Mariaelena Roman Sotelo, Melanie Sowards, Lilian Calisto, Christopher J Destache, Sonia Rocha-Sanchez, James C Gumbart, Helen I Zgurskaya, Mary Jackson, E Jeffrey North
Structural Determinants of Indole-2-carboxamides: Identification of Lead Acetamides with Pan Antimycobacterial Activity. Journal of medicinal chemistry 66 (1) (2022)
Pankaj Bhattarai, Pooja Hegde, Wei Li, Pavan Kumar Prathipati, Casey M Stevens, Lixinhao Yang, Hinman Zhou, Amit Pandya, Katie Cunningham, Jenny Grissom, Mariaelena Roman Sotelo, Melanie Sowards, Lilian Calisto, Christopher J Destache, Sonia Rocha-Sanchez, James C Gumbart, Helen I Zgurskaya, Mary Jackson, E Jeffrey North
Structural Determinants of Indole-2-carboxamides: Identification of Lead Acetamides with Pan Antimycobacterial Activity. Journal of medicinal chemistry (2022)
Alex Saad-Falcon, Zijian Zhang, David Ryoo, James Dee, Ryan S Westafer, James C Gumbart
Extraction of Dielectric Permittivity from Atomistic Molecular Dynamics Simulations and Microwave Measurements. The journal of physical chemistry. B 126 (40) (2022)
Robert Allsopp, Anna Pavlova, Tyler Cline, Aria M Salyapongse, Richard E Gillilan, Yuan-Pu Peter Di, Berthony Deslouches, Jeffery B Klauda, James C Gumbart, Stephanie A Tristram-Nagle
Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation. The journal of physical chemistry. B 126 (36) (2022)
Daniel W Kneller, Oksana Gerlits, Luke L Daemen, Anna Pavlova, James C Gumbart, Yongqiang Cheng, Andrey Y Kovalevsky
Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor. Physical chemistry chemical physics : PCCP 24 (6) (2022)
Atanu Acharya, Dongqi Yi, Anna Pavlova, Vinayak Agarwal, James C Gumbart
Resolving the Hydride Transfer Pathway in Oxidative Conversion of Proline to Pyrrole. Biochemistry 61 (3) (2022)
Bingchen Yu, Manjusha Roy Choudhury, Xiaoxiao Yang, Stéphane L Benoit, Edroyal Womack, Kristin Van Mouwerik Lyles, Atanu Acharya, Arvind Kumar, Ce Yang, Anna Pavlova, Mengyuan Zhu, Zhengnan Yuan, James C Gumbart, David W Boykin, Robert J Maier, Zehava Eichenbaum, Binghe Wang
Restoring and Enhancing the Potency of Existing Antibiotics against Drug-Resistant Gram-Negative Bacteria through the Development of Potent Small-Molecule Adjuvants. ACS infectious diseases 8 (8) (2022)
Pankaj Bhattarai, Pooja Hegde, Wei Li, Pavan Kumar Prathipati, Casey M Stevens, Lixinhao Yang, Hinman Zhou, Amit Pandya, Katie Cunningham, Jenny Grissom, Mariaelena Roman Sotelo, Melanie Sowards, Lilian Calisto, Christopher J Destache, Sonia Rocha-Sanchez, James C Gumbart, Helen I Zgurskaya, Mary Jackson, E Jeffrey North
Structural Determinants of Indole-2-carboxamides: Identification of Lead Acetamides with Pan Antimycobacterial Activity. Journal of medicinal chemistry 66 (1) (2022)
Emma Goulard Coderc de Lacam, Marharyta Blazhynska, Haochuan Chen, James C Gumbart, Christophe J Chipot
When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy. Journal of chemical theory and computation 18 (10) (2022)
Yui Tik Pang, Atanu Acharya, Diane L Lynch, Anna Pavlova, James C Gumbart
SARS-CoV-2 spike opening dynamics and energetics reveal the individual roles of glycans and their collective impact. Communications biology 5 (1) (2022)
Eric Mandela, Christopher J Stubenrauch, David Ryoo, Hyea Hwang, Eli J Cohen, Von Vergel L Torres, Pankaj Deo, Chaille T Webb, Cheng Huang, Ralf B Schittenhelm, Morgan Beeby, James C Gumbart, Trevor Lithgow, Iain D Hay
Adaptation of the periplasm to maintain spatial constraints essential for cell envelope processes and cell viability. eLife 11 (2022)
Anna Pavlova, Zijian Zhang, Atanu Acharya, Diane L Lynch, Yui Tik Pang, Zhongyu Mou, Jerry M Parks, Christophe J Chipot, James C Gumbart
Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2. The journal of physical chemistry letters 12 (23) (2021)
Jiaying Liu, Randall Toy, Casey Vantucci, Pallab Pradhan, Zijian Zhang, Katie M Kuo, Kelsey P Kubelick, Da Huo, Jianguo Wen, Jinhwan Kim, Zhiheng Lyu, Simran Dhal, Alexandra Atalis, Shohini K Ghosh-Choudhary, Emily J Devereaux, James C Gumbart, Qinfei Ke, Stanislav Y Emelianov, Nick J Willett, Krishnendu Roy
Bifunctional Janus Particles as Multivalent Synthetic Nanoparticle Antibodies (SNAbs) for Selective Depletion of Target Cells. Nano letters 21 (1) (2021)
Laura Zanetti-Polzi, Micholas Dean Smith, Christophe J Chipot, James C Gumbart, Diane L Lynch, Anna Pavlova, Micholas D Smith, Isabella Daidone
Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design. The journal of physical chemistry letters 12 (17) (2021)
Yui Tik Pang, Anna Pavlova, Emad Tajkhorshid, James C Gumbart
Parameterization of a drug molecule with a halogen σ-hole particle using ffTK: Implementation, testing, and comparison. The Journal of chemical physics 153 (16) (2021)
Dongqi Yi, Atanu Acharya, James C Gumbart, Will R Gutekunst, Vinayak Agarwal
Gatekeeping Ketosynthases Dictate Initiation of Assembly Line Biosynthesis of Pyrrolic Polyketides. Journal of the American Chemical Society 143 (20) (2021)
Paul Whitley, Brayan Grau, James C Gumbart, Luis Martínez-Gil, Ismael Mingarro
Folding and Insertion of Transmembrane Helices at the ER. International journal of molecular sciences 22 (23) (2021)
Atanu Acharya, Diane L Lynch, Anna Pavlova, Yui Tik Pang, James C Gumbart
ACE2 glycans preferentially interact with SARS-CoV-2 over SARS-CoV. Chemical communications (Cambridge, England) 57 (48) (2021)
Zahra Nassiri Toosi, Xinya Su, Ruth Austin, Shilpa Choudhury, Wei Li, Yui Tik Pang, James C Gumbart, Matthew P Torres
Combinatorial phosphorylation modulates the structure and function of the G protein γ subunit in yeast. Science signaling 14 (688) (2021)
Nicholas M Gravina, James C Gumbart, Harold D Kim
Coarse-Grained Simulations of DNA Reveal Angular Dependence of Sticky-End Binding. The journal of physical chemistry. B 125 (16) (2021)
Anna Pavlova, Diane L Lynch, Isabella Daidone, Laura Zanetti-Polzi, Micholas Dean Smith, Chris Chipot, Daniel W Kneller, Andrey Y Kovalevsky, Leighton Coates, Andrei A Golosov, Callum J Dickson, Camilo Velez-Vega, José S Duca, Josh Vincent Vermaas, Yui Tik Pang, Atanu Acharya, Jerry M Parks, Jeremy C Smith, James C Gumbart
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease. Chemical science 12 (4) (2020)
Jeremy Guerin, Istvan Botos, Zijian Zhang, Karl Lundquist, James C Gumbart, Susan K Buchanan
Structural insight into toxin secretion by contact-dependent growth inhibition transporters. eLife 9 (2020)
Jinchan Liu, James C Gumbart
Membrane thinning and lateral gating are consistent features of BamA across multiple species. PLoS computational biology 16 (10) (2020)
Frank Heinrich, Aria Salyapongse, Akari Kumagai, Fernando G Dupuy, Karpur Shukla, Anja Penk, Daniel Huster, Robert K Ernst, Anna Pavlova, James C Gumbart, Berthony Deslouches, Yuan-Pu Peter Di, Stephanie A Tristram-Nagle
Synergistic Biophysical Techniques Reveal Structural Mechanisms of Engineered Cationic Antimicrobial Peptides in Lipid Model Membranes. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (28) (2020)
Atanu Acharya, Rupesh Agarwal, M B Baker, Jerome Y Baudry, Debsindhu Bhowmik, S Boehm, K G Byler, S Y Chen, Leighton Coates, Connor J Cooper, O Demerdash, Isabella Daidone, J D Eblen, S Ellingson, Stefano Forli, J Glaser, James C Gumbart, J Gunnels, O Hernandez, Stephan Irle, D W Kneller, Andrey Y Kovalevsky, J Larkin, T J Lawrence, S LeGrand, Shih-Hsien Liu, J C Mitchell, G Park, Jerry M Parks, A Pavlova, Loukas Petridis, D Poole, L Pouchard, A Ramanathan, David M Rogers, D Santos-Martins, A Scheinberg, Ada Sedova, Y Shen, Micholas D Smith, Micholas Dean Smith, C Soto, A Tsaris, M Thavappiragasam, A F Tillack, Josh Vincent Vermaas, V Q Vuong, J Yin, S Yoo, M Zahran, Laura Zanetti-Polzi
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. Journal of chemical information and modeling 60 (12) (2020)
Tyler G McCaslin, Cynthia V Pagba, Hyea Hwang, James C Gumbart, San-Hui Chi, Joseph W Perry, Bridgette A Barry
Tyrosine, cysteine, and proton coupled electron transfer in a ribonucleotide reductase-inspired beta hairpin maquette. Chemical communications (Cambridge, England) 55 (63) (2019)
Kerry M Strickland, Gorman Stock, Guiying Cui, Hyea Hwang, Daniel T Infield, Ingeborg Schmidt-Krey, Nael A McCarty, James C Gumbart
ATP-Dependent Signaling in Simulations of a Revised Model of Cystic Fibrosis Transmembrane Conductance Regulator (CFTR). The journal of physical chemistry. B 123 (15) (2019)
Tyler G McCaslin, Cynthia V Pagba, San-Hui Chi, Hyea J Hwang, James C Gumbart, Joseph W Perry, Cristina Olivieri, Fernando Porcelli, Gianluigi Veglia, Zhanjun Guo, Miranda McDaniel, Bridgette A Barry
Structure and Function of Tryptophan-Tyrosine Dyads in Biomimetic β Hairpins. The journal of physical chemistry. B 123 (13) (2019)
Anthony J Hazel, Narges Abdali, Inga V Leus, Jerry M Parks, Micholas D Smith, Helen I Zgurskaya, James C Gumbart
Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly. ACS infectious diseases 5 (11) (2019)
Shannon E Hill, Michelle S Kwon, Mackenzie D Martin, Amirthaa Suntharalingam, Anthony Hazel, Chad A Dickey, James C Gumbart, Raquel L Lieberman
Stable calcium-free myocilin olfactomedin domain variants reveal challenges in differentiating between benign and glaucoma-causing mutations. The Journal of biological chemistry 294 (34) (2019)
Curtis Balusek, Hyea Hwang, Chun Hon Lau, Karl Lundquist, Anthony Hazel, Anna Pavlova, Diane L Lynch, Patricia H Reggio, Yi Wang, James C Gumbart
Accelerating Membrane Simulations with Hydrogen Mass Repartitioning. Journal of chemical theory and computation 15 (8) (2019)
Nathan G Brady, Meng Li, Yue Ma, James C Gumbart, Barry D Bruce
Non-detergent isolation of a cyanobacterial photosystem I using styrene maleic acid alternating copolymers. RSC advances 9 (54) (2019)
Hyea Hwang, Anthony Hazel, Peng Lian, Jeremy C Smith, James C Gumbart, Jerry M Parks
A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins. Journal of computational chemistry 41 (6) (2019)
Anna Pavlova, Jerry M Parks, James C Gumbart
Development of CHARMM-Compatible Force-Field Parameters for Cobalamin and Related Cofactors from Quantum Mechanical Calculations. Journal of chemical theory and computation 14 (2) (2018)
Anthony J Hazel, Evan T Walters, Christopher N Rowley, James C Gumbart
Folding free energy landscapes of β-sheets with non-polarizable and polarizable CHARMM force fields. The Journal of chemical physics 149 (7) (2018)
Haohao Fu, James C Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe J Chipot
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. Journal of chemical information and modeling 58 (3) (2018)
James C Gumbart, Martin B Ulmschneider, Anthony Hazel, Stephen H White, Jakob P Ulmschneider
Computed Free Energies of Peptide Insertion into Bilayers are Independent of Computational Method. The Journal of membrane biology 251 (3) (2018)
Hyea Hwang, Tyler G McCaslin, Anthony Hazel, Cynthia V Pagba, Christina M Nevin, Anna Pavlova, Bridgette A Barry, James C Gumbart
Redox-Driven Conformational Dynamics in a Photosystem-II-Inspired β-Hairpin Maquette Determined through Spectroscopy and Simulation. The journal of physical chemistry. B 121 (15) (2017)
Anna Pavlova, Jerry M Parks, Adegboyega K Oyelere, James C Gumbart
Toward the rational design of macrolide antibiotics to combat resistance. Chemical biology & drug design 90 (5) (2017)