Detalhe da pesquisa
1.
Conformational free-energy landscapes of a Na+/Ca2+ exchanger explain its alternating-access mechanism and functional specificity.
Proc Natl Acad Sci U S A
; 121(16): e2318009121, 2024 Apr 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-38588414
2.
Interpretation of HDX Data by Maximum-Entropy Reweighting of Simulated Structural Ensembles.
Biophys J
; 118(7): 1649-1664, 2020 04 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32105651
3.
Direct Derivation of Free Energies of Membrane Deformation and Other Solvent Density Variations From Enhanced Sampling Molecular Dynamics.
J Comput Chem
; 41(5): 449-459, 2020 02 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31602694
4.
Confidence Analysis of DEER Data and Its Structural Interpretation with Ensemble-Biased Metadynamics.
Biophys J
; 115(7): 1200-1216, 2018 10 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-30197182
5.
Sodium recognition by the Na+/Ca2+ exchanger in the outward-facing conformation.
Proc Natl Acad Sci U S A
; 111(50): E5354-62, 2014 Dec 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-25468964
6.
Atomic-resolution dissection of the energetics and mechanism of isomerization of hydrated ATP-Mg(2+) through the SOMA string method.
J Comput Chem
; 37(6): 575-86, 2016 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-26149527
7.
Two-state dynamics of the SH3-SH2 tandem of Abl kinase and the allosteric role of the N-cap.
Proc Natl Acad Sci U S A
; 110(36): E3372-80, 2013 Sep 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-23959873
8.
Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions.
Biophys J
; 108(12): 2779-82, 2015 Jun 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-26083917
9.
Evidence for an allosteric mechanism of substrate release from membrane-transporter accessory binding proteins.
Proc Natl Acad Sci U S A
; 108(49): E1285-92, 2011 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-22084072
10.
Following easy slope paths on a free energy landscape: the case study of the Trp-cage folding mechanism.
Biophys J
; 105(5): 1236-47, 2013 Sep 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-24010667
11.
Conformational free-energy landscapes of a Na+/Ca2+ exchanger explain its alternating-access mechanism and functional specificity.
bioRxiv
; 2023 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36789408
12.
Molecular description of the propagation of chirality from molecules to complex systems: different mechanisms controlled by hydrophobic interactions.
Chemistry
; 18(46): 14680-8, 2012 Nov 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-23019089
13.
Differential ion dehydration energetics explains selectivity in the non-canonical lysosomal K+ channel TMEM175.
Elife
; 112022 05 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35608336
14.
Force-Correction Analysis Method for Derivation of Multidimensional Free-Energy Landscapes from Adaptively Biased Replica Simulations.
J Chem Theory Comput
; 17(11): 6775-6788, 2021 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34669402
15.
Interpreting Hydrogen-Deuterium Exchange Experiments with Molecular Simulations: Tutorials and Applications of the HDXer Ensemble Reweighting Software [Article v1.0].
Living J Comput Mol Sci
; 3(1)2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-36644498
16.
A kinetic model of trp-cage folding from multiple biased molecular dynamics simulations.
PLoS Comput Biol
; 5(8): e1000452, 2009 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-19662155
17.
Substrate binding mechanism of HIV-1 protease from explicit-solvent atomistic simulations.
J Am Chem Soc
; 131(33): 11811-8, 2009 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-19645490
18.
Exploring the folding free energy landscape of insulin using bias exchange metadynamics.
J Phys Chem B
; 113(11): 3556-64, 2009 Mar 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-19243106
19.
Structural Characterization of Biomolecules through Atomistic Simulations Guided by DEER Measurements.
Structure
; 27(2): 359-370.e12, 2019 02 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30528595
20.
Molecular mechanisms of human P2X3 receptor channel activation and modulation by divalent cation bound ATP.
Elife
; 82019 06 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-31232692