Kamu erişimi zorunlu olan makaleler - Anthony T. BogettiDaha fazla bilgi edinin
Bir yerde sunuluyor: 15
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
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health
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
Zorunlu olanlar: US National Science Foundation, US Department of Energy, US National …
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
Zorunlu olanlar: US National Science Foundation, US Department of Energy, US National …
# 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
Zorunlu olanlar: US National Science Foundation, US Department of Energy, US National …
WESTPA 2.0: High-performance upgrades for weighted ensemble simulations and analysis of longer-timescale applications
JD Russo, S Zhang, JMG Leung, AT Bogetti, JP Thompson, AJ DeGrave, ...
Journal of Chemical Theory and Computation 18 (2), 638-649, 2022
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health
A minimal, adaptive binning scheme for weighted ensemble simulations
PA Torrillo, AT Bogetti, LT Chong
The Journal of Physical Chemistry A 125 (7), 1642-1649, 2021
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health
A twist in the road less traveled: The AMBER ff15ipq-m force field for protein mimetics
AT Bogetti, HE Piston, JMG Leung, CC Cabalteja, DT Yang, AJ DeGrave, ...
The Journal of chemical physics 153 (6), 2020
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health
Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories
S Zhang, JP Thompson, J Xia, AT Bogetti, F York, AG Skillman, LT Chong, ...
Journal of Chemical Information and Modeling 62 (8), 1891-1904, 2022
Zorunlu olanlar: US National Institutes of Health
The RED scheme: Rate-constant estimation from pre-steady state weighted ensemble simulations
AJ DeGrave, AT Bogetti, LT Chong
The Journal of Chemical Physics 154 (11), 2021
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health
LPATH: A Semiautomated Python Tool for Clustering Molecular Pathways
AT Bogetti, JMG Leung, LT Chong
Journal of Chemical Information and Modeling 63 (24), 7610-7616, 2023
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health
A Suite of Advanced Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v0. 1]
AT Bogetti, JMG Leung, JD Russo, S Zhang, JP Thompson, AS Saglam, ...
bioRxiv, 2022.10. 04.510803, 2022
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health
Direct observation of negative cooperativity in a detoxification enzyme at the atomic level by Electron Paramagnetic Resonance spectroscopy and simulation
X Bogetti, A Bogetti, J Casto, G Rule, L Chong, S Saxena
Protein Science 32 (10), e4770, 2023
Zorunlu olanlar: US National Science Foundation
The next frontier for designing switchable proteins: rational enhancement of kinetics
AT Bogetti, MF Presti, SN Loh, LT Chong
The Journal of Physical Chemistry B 125 (32), 9069-9077, 2021
Zorunlu olanlar: US National Institutes of Health
WatFinder: a ProDy tool for protein–water interactions
JM Krieger, F Doljanin, AT Bogetti, F Zhang, T Manivarma, I Bahar, ...
Bioinformatics 40 (8), btae516, 2024
Zorunlu olanlar: Narodowe Centrum Nauki
Revisiting the classic azide-clock reaction: Direct simulation of pathways reveals a rate-limiting activation step
A Bogetti, M Zwier, L Chong
Zorunlu olanlar: US National Science Foundation, US National Institutes of Health
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