Követés
Anthony T. Bogetti
Anthony T. Bogetti
Postdoc in the labs of Prof. Ivet Bahar and Prof. Ken Dill | Laufer Center | SBU
E-mail megerősítve itt: stonybrook.edu - Kezdőlap
Cím
Hivatkozott rá
Hivatkozott rá
Év
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
6482019
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
2712021
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
1482021
# 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
522023
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
322022
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
212021
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
192020
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
132021
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
112022
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
52023
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
52022
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
42021
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
22023
SARS-CoV-2 glycosylated spike activation mechanism-simulations of the full unbiased pathway
T Sztain-Pedone, SH Ahn, A Bogetti, L Casalino, Z Gaieb, JA McCammon, ...
Biophysical Journal 120 (3), 276a, 2021
12021
241 A Glycan Gate Controls Opening of the SARS-CoV-2 Spike Protein
T Sztain, SH Ahn, AT Bogetti, L Casalino, JA Goldsmith, E Seitz, ...
Novel Developments in Cryo-EM of Biological Molecules: Resolution in Time …, 0
1
Revisiting textbook azide-clock reactions: A “propeller-crawling” mechanism explains differences in rates
A Bogetti, M Zwier, L Chong
2024
Deepdrivewe: A deep-learning-enhanced weighted ensemble rare-event sampling method
NC Frazee, A Brace, A Bogetti, A Ramanathan, LT Chong
Biophysical Journal 123 (3), 280a, 2024
2024
An improved scheme for merging trajectories in weighted ensemble simulations
RC Abraham, JMG Leung, A Bogetti, DM Zuckerman, LT Chong
Biophysical Journal 123 (3), 280a, 2024
2024
LPATH: A semi-automated Python tool for clustering molecular pathways
JMG Leung, A Bogetti, LT Chong
Biophysical Journal 123 (3), 427a, 2024
2024
Revisiting the classic azide-clock reaction: Direct simulation of pathways reveals a rate-limiting activation step
A Bogetti, M Zwier, L Chong
2023
A rendszer jelenleg nem tudja elvégezni a műveletet. Próbálkozzon újra később.
Cikkek 1–20