Detalhe da pesquisa
1.
Revisiting Textbook Azide-Clock Reactions: A "Propeller-Crawling" Mechanism Explains Differences in Rates.
J Am Chem Soc
; 146(18): 12828-12835, 2024 May 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38687173
2.
LPATH: A Semiautomated Python Tool for Clustering Molecular Pathways.
J Chem Inf Model
; 63(24): 7610-7616, 2023 Dec 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38048485
3.
Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories.
J Chem Inf Model
; 62(8): 1891-1904, 2022 04 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35421313
4.
Development and Validation of Fluorinated, Aromatic Amino Acid Parameters for Use with the AMBER ff15ipq Protein Force Field.
J Phys Chem A
; 126(14): 2286-2297, 2022 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35352936
5.
A Minimal, Adaptive Binning Scheme for Weighted Ensemble Simulations.
J Phys Chem A
; 125(7): 1642-1649, 2021 Feb 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33577732
6.
The RED scheme: Rate-constant estimation from pre-steady state weighted ensemble simulations.
J Chem Phys
; 154(11): 114111, 2021 Mar 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33752378
7.
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics.
Int J High Perform Comput Appl
; 35(5): 432-451, 2021 Sep.
Artigo
em Inglês
| MEDLINE | ID: mdl-38603008
8.
A twist in the road less traveled: The AMBER ff15ipq-m force field for protein mimetics.
J Chem Phys
; 153(6): 064101, 2020 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35287464
9.
Integrating NMR, SAXS, and Atomistic Simulations: Structure and Dynamics of a Two-Domain Protein.
Biophys J
; 114(4): 839-855, 2018 02 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-29490245
10.
Links between the charge model and bonded parameter force constants in biomolecular force fields.
J Chem Phys
; 147(16): 161730, 2017 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29096508
11.
WEDAP: A Python Package for Streamlined Plotting of Molecular Simulation Data.
bioRxiv
; 2024 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38826259
12.
Effects of altered backbone composition on the folding kinetics and mechanism of an ultrafast-folding protein.
Chem Sci
; 15(2): 675-682, 2024 Jan 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-38179541
13.
LPATH: A semi-automated Python tool for clustering molecular pathways.
bioRxiv
; 2023 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-37645995
14.
Direct observation of negative cooperativity in a detoxification enzyme at the atomic level by Electron Paramagnetic Resonance spectroscopy and simulation.
Protein Sci
; 32(10): e4770, 2023 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37632831
15.
Identification of Small Molecule Ligand Binding Sites On and In the ARNT PAS-B Domain.
bioRxiv
; 2023 Nov 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37961463
16.
A Suite of Tutorials for the WESTPA 2.0 Rare-Events Sampling Software [Article v2.0].
Living J Comput Mol Sci
; 5(1)2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37200895
17.
The native GCN4 leucine-zipper domain does not uniquely specify a dimeric oligomerization state.
Biochemistry
; 51(47): 9581-91, 2012 Nov 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-23116373
18.
Implications of the unfolded state in the folding energetics of heterogeneous-backbone protein mimetics.
Chem Sci
; 13(40): 11798-11806, 2022 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-36320921
19.
WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications.
J Chem Theory Comput
; 18(2): 638-649, 2022 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35043623
20.
Molecular simulations of mutually exclusive folding in a two-domain protein switch.
Biophys J
; 100(3): 756-764, 2011 Feb 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-21281591