Lillian T. Chong
University of Pittsburgh
H-index: 29
North America-United States
Top articles of Lillian T. Chong
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
An improved scheme for merging trajectories in weighted ensemble simulations | Biophysical Journal | Rhea C Abraham Jeremy MG Leung Anthony Bogetti Daniel M Zuckerman Lillian T Chong | 2024/2/8 |
LPATH: A semi-automated Python tool for clustering molecular pathways | Biophysical Journal | Jeremy MG Leung Anthony Bogetti Lillian T Chong | 2024/2/8 |
Effects of altered backbone composition on the folding kinetics and mechanism of an ultrafast-folding protein | Chemical Science | Jacqueline R Santhouse Jeremy MG Leung Lillian T Chong W Seth Horne | 2024 |
Revisiting textbook azide-clock reactions: A “propeller-crawling” mechanism explains differences in rates | Journal of the American Chemical Society | Anthony T Bogetti Matthew C Zwier Lillian T Chong | 2024/3/8 |
Deepdrivewe: A deep-learning-enhanced weighted ensemble rare-event sampling method | Biophysical Journal | Nicolas C Frazee Alexander Brace Anthony Bogetti Arvind Ramanathan Lillian T Chong | 2024/2/8 |
Identification of Small Molecule Ligand Binding Sites On and In the ARNT PAS-B Domain | bioRxiv | Xingjian Xu Leandro Pimentel Marcelino Denize C Favaro Marion L Silvestrini Riccardo Solazzo | 2023/11/5 |
# COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol | The international journal of high performance computing applications | Abigail Dommer Lorenzo Casalino Fiona Kearns Mia Rosenfeld Nicholas Wauer | 2023/1 |
Direct observation of negative cooperativity in a detoxification enzyme at the atomic level by Electron Paramagnetic Resonance spectroscopy and simulation | Protein Science | Xiaowei Bogetti Anthony Bogetti Joshua Casto Gordon Rule Lillian Chong | 2023/10 |
Structure-based experimental datasets for benchmarking of protein simulation force fields | Chapin E Cavender David A Case Julian C-H Chen Lillian T Chong Daniel A Keedy | 2023/3/2 | |
How does a ligand exit from a buried receptor cavity? Atomistic simulations of unbinding pathways with rigorous kinetics | Biophysical Journal | Marion L Silvestrini Riccardo Solazzo Matteo Masetti Kevin H Gardner Lillian T Chong | 2023/2/10 |
Lpath: A semiautomated python tool for clustering molecular pathways | Journal of Chemical Information and Modeling | Anthony T Bogetti Jeremy MG Leung Lillian T Chong | 2023/12/4 |
Revisiting the classic azide-clock reaction: Direct simulation of pathways reveals a rate-limiting activation step | Anthony Bogetti Matthew Zwier Lillian Chong | 2023/12/1 | |
Alternate conformational states of the HIV-1 capsid protein: Atomistic structures and dynamics of interconversion | Biophysical Journal | Darian T Yang Angela M Gronenborn Lillian T Chong | 2023/2/10 |
Development and Validation of Fluorinated Amino Acid Parameters for use with the AMBER ff15ipq Protein Force Field | bioRxiv | Darian T Yang Angela M Gronenborn Lillian T Chong | 2022/1/6 |
Implications of the unfolded state in the folding energetics of heterogeneous-backbone protein mimetics | Chemical Science | Jacqueline R Santhouse Jeremy MG Leung Lillian T Chong W Seth Horne | 2022 |
A Suite of Advanced Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v0. 1] | bioRxiv | Anthony T Bogetti Jeremy MG Leung John D Russo She Zhang Jeff P Thompson | 2022/10/7 |
Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories | Journal of Chemical Information and Modeling | She Zhang Jeff P Thompson Junchao Xia Anthony T Bogetti Forrest York | 2022/4/14 |
Development and validation of fluorinated, aromatic amino acid parameters for use with the AMBER ff15ipq protein force field | The Journal of Physical Chemistry A | Darian T Yang Angela M Gronenborn Lillian T Chong | 2022/3/30 |
WESTPA 2.0: High-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications | Journal of Chemical Theory and Computation | John D Russo She Zhang Jeremy MG Leung Anthony T Bogetti Jeff P Thompson | 2022/1/19 |
The RED scheme: Rate-constant estimation from pre-steady state weighted ensemble simulations | The Journal of Chemical Physics | Alex J DeGrave Anthony T Bogetti Lillian T Chong | 2021/3/21 |
Co-Authors
