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Lillian T. Chong
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Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models
PA Kollman, I Massova, C Reyes, B Kuhn, S Huo, L Chong, M Lee, T Lee, ...
Accounts of chemical research 33 (12), 889-897, 2000
50532000
A suite of tutorials for the WESTPA rare-events sampling software [Article v1. 0]
AT Bogetti, B Mostofian, A Dickson, AJ Pratt, AS Saglam, PO Harrison, ...
Living journal of computational molecular science 1 (2), 2019
7242019
Molecular dynamics and free-energy calculations applied to affinity maturation in antibody 48G7
LT Chong, Y Duan, L Wang, I Massova, PA Kollman
Proceedings of the National Academy of Sciences 96 (25), 14330-14335, 1999
3211999
A glycan gate controls opening of the SARS-CoV-2 spike protein
T Sztain, SH Ahn, AT Bogetti, L Casalino, JA Goldsmith, E Seitz, ...
Nature chemistry 13 (10), 963-968, 2021
2942021
Weighted ensemble simulation: review of methodology, applications, and software
DM Zuckerman, LT Chong
Annual review of biophysics 46 (1), 43-57, 2017
2802017
Selective, tight-binding inhibitors of integrin α4β1 that inhibit allergic airway responses
KC Lin, HS Ateeq, SH Hsiung, LT Chong, CN Zimmerman, A Castro, ...
Journal of medicinal chemistry 42 (5), 920-934, 1999
2691999
Further along the road less traveled: AMBER ff15ipq, an original protein force field built on a self-consistent physical model
KT Debiec, DS Cerutti, LR Baker, AM Gronenborn, DA Case, LT Chong
Journal of chemical theory and computation 12 (8), 3926-3947, 2016
1962016
Reaching biological timescales with all-atom molecular dynamics simulations
MC Zwier, LT Chong
Current opinion in pharmacology 10 (6), 745-752, 2010
1912010
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics
L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ...
The International Journal of High Performance Computing Applications 35 (5 …, 2021
1572021
WESTPA: An interoperable, highly scalable software package for weighted ensemble simulation and analysis
MC Zwier, JL Adelman, JW Kaus, AJ Pratt, KF Wong, NB Rego, E Suárez, ...
Journal of chemical theory and computation 11 (2), 800-809, 2015
1492015
Evaluating the strength of salt bridges: a comparison of current biomolecular force fields
KT Debiec, AM Gronenborn, LT Chong
The Journal of Physical Chemistry B 118 (24), 6561-6569, 2014
1182014
Path-sampling strategies for simulating rare events in biomolecular systems
LT Chong, AS Saglam, DM Zuckerman
Current opinion in structural biology 43, 88-94, 2017
1062017
Efficient atomistic simulation of pathways and calculation of rate constants for a protein–peptide binding process: Application to the MDM2 protein and an intrinsically …
MC Zwier, AJ Pratt, JL Adelman, JW Kaus, DM Zuckerman, LT Chong
The journal of physical chemistry letters 7 (17), 3440-3445, 2016
1032016
Simultaneous computation of dynamical and equilibrium information using a weighted ensemble of trajectories
E Suárez, S Lettieri, MC Zwier, SR Subramanian, LT Chong, ...
Biophysical Journal 106 (2), 406a, 2014
992014
Computation of electrostatic complements to proteins: A case of charge stabilized binding
LT Chong, SE Dempster, ZS Hendsch, LP Lee, B Tidor
Protein science 7 (1), 206-210, 1998
921998
Protein–protein binding pathways and calculations of rate constants using fully-continuous, explicit-solvent simulations
AS Saglam, LT Chong
Chemical science 10 (8), 2360-2372, 2019
712019
Simulations of the alternating access mechanism of the sodium symporter Mhp1
JL Adelman, AL Dale, MC Zwier, D Bhatt, LT Chong, DM Zuckerman, ...
Biophysical journal 101 (10), 2399-2407, 2011
682011
# COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol
A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ...
The international journal of high performance computing applications 37 (1 …, 2023
662023
Efficient Explicit-Solvent Molecular Dynamics Simulations of Molecular Association Kinetics: Methane/Methane, Na+/Cl, Methane/Benzene, and K+/18-Crown-6 …
MC Zwier, JW Kaus, LT Chong
Journal of Chemical Theory and Computation 7 (4), 1189-1197, 2011
582011
The native GCN4 leucine-zipper domain does not uniquely specify a dimeric oligomerization state
KM Oshaben, R Salari, DR McCaslin, LT Chong, WS Horne
Biochemistry 51 (47), 9581-9591, 2012
572012
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Articles 1–20