Detalhe da pesquisa
1.
Uncovering the Mechanism of the Proton-Coupled Fluoride Transport in the CLCF Antiporter.
J Chem Inf Model
; 63(8): 2445-2455, 2023 04 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37053383
2.
Histone tail electrostatics modulate E2-E3 enzyme dynamics: a gateway to regulate ubiquitination machinery.
Phys Chem Chem Phys
; 25(4): 3361-3374, 2023 Jan 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36633205
3.
M2 amphipathic helices facilitate pH-dependent conformational transition in influenza A virus.
Proc Natl Acad Sci U S A
; 117(7): 3583-3591, 2020 02 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-32015120
4.
Mutations along a TET2 active site scaffold stall oxidation at 5-hydroxymethylcytosine.
Nat Chem Biol
; 13(2): 181-187, 2017 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-27918559
5.
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
Chem Rev
; 116(13): 7501-28, 2016 07 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-27186804
6.
Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applications.
J Chem Phys
; 147(16): 161731, 2017 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29096446
7.
Computational approaches to investigate fluoride binding, selectivity and transport across the membrane.
Methods Enzymol
; 696: 109-154, 2024.
Artigo
em Inglês
| MEDLINE | ID: mdl-38658077
8.
Allosteric Modulation of the YAP/TAZ-TEAD Interaction by Palmitoylation and Small-Molecule Inhibitors.
J Phys Chem B
; 128(16): 3795-3806, 2024 Apr 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38606592
9.
Biophysical and in silico characterization of NrtA: a protein-based host for aqueous nitrate and nitrite recognition.
Chem Commun (Camb)
; 58(7): 965-968, 2022 Jan 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-34937073
10.
The Impact of Inflammation-Induced Tumor Plasticity during Myeloid Transformation.
Cancer Discov
; 12(10): 2392-2413, 2022 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-35924979
11.
Insight into wild-type and T1372E TET2-mediated 5hmC oxidation using ab initio QM/MM calculations.
Chem Sci
; 9(44): 8433-8445, 2018 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30542593
12.
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.
Chem Sci
; 9(4): 956-972, 2018 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29732110
13.
Computational investigation of O2 diffusion through an intra-molecular tunnel in AlkB; influence of polarization on O2 transport.
Chem Sci
; 8(9): 6230-6238, 2017 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28989656
14.
Development of AMOEBA force field for 1,3-dimethylimidazolium based ionic liquids.
J Phys Chem B
; 118(25): 7156-66, 2014 Jun 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-24901255
15.
Mechanisms and kinetics of thiotepa and tepa hydrolysis: DFT study.
J Mol Model
; 18(8): 3563-76, 2012 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-22331106