Detalhe da pesquisa
1.
Structures and mechanisms of actin ATP hydrolysis.
Proc Natl Acad Sci U S A
; 119(43): e2122641119, 2022 10 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-36252034
2.
Short-lived intermediate in N2O generation by P450 NO reductase captured by time-resolved IR spectroscopy and XFEL crystallography.
Proc Natl Acad Sci U S A
; 118(21)2021 05 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-34001620
3.
Development of serial X-ray fluorescence holography for radiation-sensitive protein crystals.
J Synchrotron Radiat
; 30(Pt 2): 368-378, 2023 Mar 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-36891850
4.
Computational Exploration of Minimum Energy Reaction Pathway of N2O Formation from Intermediate I of P450nor Using an Active Center Model.
Int J Mol Sci
; 24(24)2023 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38139001
5.
Unraveling Binding Mechanism and Stability of Urease Inhibitors: A QM/MM MD Study.
Molecules
; 28(6)2023 Mar 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36985670
6.
Global Analysis of Heme Proteins Elucidates the Correlation between Heme Distortion and the Heme-Binding Pocket.
J Chem Inf Model
; 62(4): 775-784, 2022 02 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35157473
7.
Depolarizing Effects in Hydrogen Bond Energy in 310-Helices Revealed by Quantum Chemical Analysis.
Int J Mol Sci
; 23(16)2022 Aug 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-36012292
8.
Effects of Active-Center Reduction of Plant-Type Ferredoxin on Its Structure and Dynamics: Computational Analysis Using Molecular Dynamics Simulations.
Int J Mol Sci
; 23(24)2022 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-36555561
9.
Spin-projected QM/MM Free Energy Simulations for Oxidation Reaction of Guanine in B-DNA by Singlet Oxygen.
Chemphyschem
; 22(6): 561-568, 2021 03 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-33462992
10.
Hydrogen bond donors and acceptors are generally depolarized in α-helices as revealed by a molecular tailoring approach.
J Comput Chem
; 40(23): 2043-2052, 2019 09 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31099907
11.
Density functional study of porphyrin distortion effects on redox potential of heme.
J Comput Chem
; 39(3): 143-150, 2018 01 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-28865080
12.
Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results.
Molecules
; 23(12)2018 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30558286
13.
Direct Interaction between the Voltage Sensors Produces Cooperative Sustained Deactivation in Voltage-gated H+ Channel Dimers.
J Biol Chem
; 291(11): 5935-5947, 2016 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-26755722
14.
Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding.
J Comput Chem
; 38(11): 790-797, 2017 04 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-28192630
15.
Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile.
J Comput Chem
; 37(23): 2140-5, 2016 09 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-27349328
16.
Development of massive multilevel molecular dynamics simulation program, Platypus (PLATform for dYnamic Protein Unified Simulation), for the elucidation of protein functions.
J Comput Chem
; 37(12): 1125-32, 2016 May 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-26940542
17.
Reparameterization of PM6 Applied to Organic Diradical Molecules.
J Phys Chem A
; 120(43): 8750-8760, 2016 Nov 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-27728759
18.
Mg2+-dependent interactions of ATP with the cystathionine-ß-synthase (CBS) domains of a magnesium transporter.
J Biol Chem
; 289(21): 14731-9, 2014 May 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-24706765
19.
Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: application to the folding of a mini-protein, chignolin.
J Comput Chem
; 36(10): 763-72, 2015 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-25691321
20.
Protein folding pathways extracted by OFLOOD: Outlier FLOODing method.
J Comput Chem
; 36(2): 97-102, 2015 Jan 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-25363340