E-LIB Suche - Ergebnisse für: Bogetti, Anthony

1

An improved scheme for merging trajectories in weighted ens..:

Abraham, Rhea C. ; Leung, Jeremy M.G. ; Bogetti, Anthony..
Biophysical Journal. 123 (2024) 3 - p. 280a , 2024

Link: https://doi.org/10.1016/..

2

LPATH: A semi-automated Python tool for clustering molecula..:

Leung, Jeremy M.G. ; Bogetti, Anthony ; Chong, Lillian T.
Biophysical Journal. 123 (2024) 3 - p. 427a , 2024

Link: https://doi.org/10.1016/..

3

Deepdrivewe: A deep-learning-enhanced weighted ensemble rar..:

Frazee, Nicolas C. ; Brace, Alexander ; Bogetti, Anthony..
Biophysical Journal. 123 (2024) 3 - p. 280a , 2024

Link: https://doi.org/10.1016/..

4

Direct observation of negative cooperativity in a detoxific..:

Bogetti, Xiaowei ; Bogetti, Anthony ; Casto, Joshua...
Protein Science. 32 (2023) 10 - p. , 2023

Link: https://doi.org/10.1002/..

5

#COVIDisAirborne: AI-enabled multiscale computational micro..:

Dommer, Abigail ; Casalino, Lorenzo ; Kearns, Fiona...
The International Journal of High Performance Computing Applications. 37 (2022) 1 - p. 28-44 , 2022

Link: https://doi.org/10.1177/..

6

Revisiting Textbook Azide-Clock Reactions: A "Propeller-Cra..:

Bogetti, Anthony T. ; Zwier, Matthew C. ; Chong, Lillian T.
Journal of the American Chemical Society. 146 (2024) 18 - p. 12828-12835 , 2024

Link: https://doi.org/10.1021/..

7

Lessons learned through weighted ensemble simulations of a ..:

Bogetti, Anthony T.
Biophysical Journal. 122 (2023) 3 - p. 143a , 2023

Link: https://doi.org/10.1016/..

8

LPATH: A Semiautomated Python Tool for Clustering Molecular..:

Bogetti, Anthony T. ; Leung, Jeremy M. G. ; Chong, Lillian T.
Journal of Chemical Information and Modeling. 63 (2023) 24 - p. 7610-7616 , 2023

Link: https://doi.org/10.1021/..

9

WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble..:

Russo, John D. ; Zhang, She ; Leung, Jeremy M. G....
Journal of Chemical Theory and Computation. 18 (2022) 2 - p. 638-649 , 2022

Link: https://doi.org/10.1021/..

10

Mechanistic Insights into Passive Membrane Permeability of ..:

Zhang, She ; Thompson, Jeff P. ; Xia, Junchao...
Journal of Chemical Information and Modeling. 62 (2022) 8 - p. 1891-1904 , 2022

Link: https://doi.org/10.1021/..

11

AI-driven multiscale simulations illuminate mechanisms of S..:

Casalino, Lorenzo ; Dommer, Abigail C ; Gaieb, Zied...
The International Journal of High Performance Computing Applications. 35 (2021) 5 - p. 432-451 , 2021

Link: https://doi.org/10.1177/..

12

The RED scheme: Rate-constant estimation from pre-steady st..:

DeGrave, Alex J. ; Bogetti, Anthony T. ; Chong, Lillian T.
The Journal of Chemical Physics. 154 (2021) 11 - p. , 2021

Link: https://doi.org/10.1063/..

13

A glycan gate controls opening of the SARS-CoV-2 spike prot..:

Sztain, Terra ; Ahn, Surl-Hee ; Bogetti, Anthony T....
Nature Chemistry. 13 (2021) 10 - p. 963-968 , 2021

Link: https://doi.org/10.1038/..

14

A Minimal, Adaptive Binning Scheme for Weighted Ensemble Si..:

Torrillo, Paul A. ; Bogetti, Anthony T. ; Chong, Lillian T.
The Journal of Physical Chemistry A. 125 (2021) 7 - p. 1642-1649 , 2021

Link: https://doi.org/10.1021/..

15

The Next Frontier for Designing Switchable Proteins: Ration..:

Bogetti, Anthony T. ; Presti, Maria F. ; Loh, Stewart N..
The Journal of Physical Chemistry B. 125 (2021) 32 - p. 9069-9077 , 2021

Link: https://doi.org/10.1021/..