Detalhe da pesquisa
1.
Driving and characterizing nucleation of urea and glycine polymorphs in water.
Proc Natl Acad Sci U S A
; 120(7): e2216099120, 2023 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36757888
2.
Enhanced Sampling with Machine Learning.
Annu Rev Phys Chem
; 2024 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38382572
3.
From data to noise to data for mixing physics across temperatures with generative artificial intelligence.
Proc Natl Acad Sci U S A
; 119(32): e2203656119, 2022 08 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-35925885
4.
Exploring Kinase Asp-Phe-Gly (DFG) Loop Conformational Stability with AlphaFold2-RAVE.
J Chem Inf Model
; 64(7): 2789-2797, 2024 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37981824
5.
Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention.
J Chem Inf Model
; 64(7): 2637-2644, 2024 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38453912
6.
Molecular recognition of methylated amino acids and peptides by Pillar[6]MaxQ.
Org Biomol Chem
; 20(37): 7429-7438, 2022 09 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36097881
7.
Modeling prebiotic chemistries with quantum accuracy at classical costs.
Proc Natl Acad Sci U S A
; 121(23): e2408742121, 2024 Jun 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38809708
8.
Protein Flexibility and Dissociation Pathway Differentiation Can Explain Onset of Resistance Mutations in Kinases.
Angew Chem Int Ed Engl
; 61(28): e202200983, 2022 07 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35486370
9.
State predictive information bottleneck.
J Chem Phys
; 154(13): 134111, 2021 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33832235
10.
Understanding the role of predictive time delay and biased propagator in RAVE.
J Chem Phys
; 152(14): 144102, 2020 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32295373
11.
Confronting pitfalls of AI-augmented molecular dynamics using statistical physics.
J Chem Phys
; 153(23): 234118, 2020 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-33353347
12.
Kinetics of Ligand-Protein Dissociation from All-Atom Simulations: Are We There Yet?
Biochemistry
; 58(3): 156-165, 2019 01 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-30547565
13.
Reaction coordinates and rate constants for liquid droplet nucleation: Quantifying the interplay between driving force and memory.
J Chem Phys
; 151(15): 154106, 2019 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31640371
14.
Spectral gap optimization of order parameters for sampling complex molecular systems.
Proc Natl Acad Sci U S A
; 113(11): 2839-44, 2016 Mar 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-26929365
15.
Multi-dimensional spectral gap optimization of order parameters (SGOOP) through conditional probability factorization.
J Chem Phys
; 149(23): 234105, 2018 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30579304
16.
Reweighted autoencoded variational Bayes for enhanced sampling (RAVE).
J Chem Phys
; 149(7): 072301, 2018 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30134694
17.
Frequency adaptive metadynamics for the calculation of rare-event kinetics.
J Chem Phys
; 149(7): 072309, 2018 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30134721
18.
Role of water and steric constraints in the kinetics of cavity-ligand unbinding.
Proc Natl Acad Sci U S A
; 112(39): 12015-9, 2015 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-26371312
19.
Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.
Proc Natl Acad Sci U S A
; 112(5): E386-91, 2015 Feb 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-25605901
20.
Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations.
J Am Chem Soc
; 139(13): 4780-4788, 2017 04 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28290199