| Gaussian accelerated molecular dynamics in NAMD YT Pang, Y Miao, Y Wang, JA McCammon Journal of chemical theory and computation 13 (1), 9-19, 2017 | 148 | 2017 |
| Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease A Pavlova, DL Lynch, I Daidone, L Zanetti-Polzi, MD Smith, C Chipot, ... Chemical science 12 (4), 1513-1527, 2021 | 64 | 2021 |
| Machine learning reveals the critical interactions for SARS-CoV-2 spike protein binding to ACE2 A Pavlova, Z Zhang, A Acharya, DL Lynch, YT Pang, Z Mou, JM Parks, ... The journal of physical chemistry letters 12 (23), 5494-5502, 2021 | 59 | 2021 |
| SARS-CoV-2 spike opening dynamics and energetics reveal the individual roles of glycans and their collective impact YT Pang, A Acharya, DL Lynch, A Pavlova, JC Gumbart Communications Biology 5 (1), 1170, 2022 | 57 | 2022 |
| Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM R Wu, JW Bakelar, K Lundquist, Z Zhang, KM Kuo, D Ryoo, YT Pang, ... Nature Communications 12 (1), 7131, 2021 | 48 | 2021 |
| ACE2 glycans preferentially interact with SARS-CoV-2 over SARS-CoV A Acharya, DL Lynch, A Pavlova, YT Pang, JC Gumbart Chemical Communications 57 (48), 5949-5952, 2021 | 26 | 2021 |
| BamA is required for autotransporter secretion D Ryoo, MO Rydmark, YT Pang, KP Lundquist, D Linke, JC Gumbart Biochimica et Biophysica Acta (BBA)-General Subjects 1864 (7), 129581, 2020 | 15 | 2020 |
| Parameterization of a drug molecule with a halogen σ-hole particle using ffTK: Implementation, testing, and comparison YT Pang, A Pavlova, E Tajkhorshid, JC Gumbart The Journal of Chemical Physics 153 (16), 2020 | 13 | 2020 |
| Pore formation induced by nanoparticles binding to a lipid membrane YT Pang, Z Ge, B Zhang, P Xiu, Q Li, Y Wang Nanoscale 12 (14), 7902-7913, 2020 | 13 | 2020 |
| Uncovering the folding mechanism of pertactin: A comparative study of isolated and vectorial folding YT Pang, AJ Hazel, JC Gumbart Biophysical Journal 122 (14), 2988-2995, 2023 | 6 | 2023 |
| Combinatorial phosphorylation modulates the structure and function of the G protein γ subunit in yeast Z Nassiri Toosi, X Su, R Austin, S Choudhury, W Li, YT Pang, JC Gumbart, ... Science signaling 14 (688), eabd2464, 2021 | 5* | 2021 |
| From simple to complex: Reconstructing all-atom structures from coarse-grained models using cg2all YT Pang, L Yang, JC Gumbart Structure 32 (1), 5-7, 2024 | 2 | 2024 |
| N-terminal intrinsic disorder is an ancestral feature of Gγ subunits that influences the balance between different Gβγ signaling axes in yeast X Su, YT Pang, W Li, JC Gumbart, J Kelley, M Torres Journal of Biological Chemistry 299 (8), 2023 | 2 | 2023 |
| The role of intramolecular nonbonded interaction and angle sampling in single-step free energy perturbation YC Chiang, YT Pang, Y Wang The Journal of Chemical Physics 145 (23), 2016 | 2 | 2016 |
| Generative β-hairpin design using a residue-based physicochemical property landscape V Satalkar, GD Degaga, W Li, YT Pang, AC McShan, JC Gumbart, ... Biophysical Journal, 2024 | 1 | 2024 |
| Broadening access to small-molecule parameterization with the force field toolkit Y Zeng, A Pavlova, PM Nelson, ZL Glick, L Yang, YT Pang, M Spivak, ... The Journal of Chemical Physics 160 (24), 2024 | | 2024 |
| Biomolecules' Conformational Changes Studied by Simulations and Enhanced Sampling YTA Pang Springer Nature, 2024 | | 2024 |
James C. GumbartGeorgia TechVerified email at physics.gatech.edu
