Detalhe da pesquisa
1.
MDFF_NM: Improved Molecular Dynamics Flexible Fitting into Cryo-EM Density Maps with a Multireplica Normal Mode-Based Search.
J Chem Inf Model
; 2024 Jun 22.
Artigo
Inglês
| MEDLINE | ID: mdl-38907694
2.
Multimolecular complexes of the phosphodiester anion with Zn(II) or Mg(II) and water molecules-Preliminary validations of a polarizable potential by ab initio quantum chemistry.
J Comput Chem
; 42(20): 1430-1446, 2021 07 30.
Artigo
Inglês
| MEDLINE | ID: mdl-34101861
3.
Integrative Study of the Structural and Dynamical Properties of a KirBac3.1 Mutant: Functional Implication of a Highly Conserved Tryptophan in the Transmembrane Domain.
Int J Mol Sci
; 23(1)2021 Dec 29.
Artigo
Inglês
| MEDLINE | ID: mdl-35008764
4.
A New Strategy for Atomic Flexible Fitting in Cryo-EM Maps by Molecular Dynamics with Excited Normal Modes (MDeNM-EMfit).
J Chem Inf Model
; 60(5): 2419-2423, 2020 05 26.
Artigo
Inglês
| MEDLINE | ID: mdl-31944765
5.
Effects of pH and aggregation in the human prion conversion into scrapie form: a study using molecular dynamics with excited normal modes.
Eur Biophys J
; 47(5): 583-590, 2018 Jul.
Artigo
Inglês
| MEDLINE | ID: mdl-29546436
6.
Ghrelin receptor conformational dynamics regulate the transition from a preassembled to an active receptor:Gq complex.
Proc Natl Acad Sci U S A
; 112(5): 1601-6, 2015 Feb 03.
Artigo
Inglês
| MEDLINE | ID: mdl-25605885
7.
Structural Dynamics of DPP-4 and Its Influence on the Projection of Bioactive Ligands.
Molecules
; 23(2)2018 Feb 23.
Artigo
Inglês
| MEDLINE | ID: mdl-29473857
8.
Cofactor-dependent conformational heterogeneity of GAD65 and its role in autoimmunity and neurotransmitter homeostasis.
Proc Natl Acad Sci U S A
; 111(25): E2524-9, 2014 Jun 24.
Artigo
Inglês
| MEDLINE | ID: mdl-24927554
9.
Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.
J Comput Chem
; 37(32): 2770-2782, 2016 12 15.
Artigo
Inglês
| MEDLINE | ID: mdl-27699809
10.
Comparison of antidepressant classes and the risk and time course of suicide attempts in adults: propensity matched, retrospective cohort study.
Br J Psychiatry
; 208(3): 271-9, 2016 Mar.
Artigo
Inglês
| MEDLINE | ID: mdl-26635328
11.
Binding of phenothiazines into allosteric hydrophobic pocket of human thioredoxin 1.
Eur Biophys J
; 45(3): 279-86, 2016 Apr.
Artigo
Inglês
| MEDLINE | ID: mdl-26820562
12.
Conformational Equilibrium of CDK/Cyclin Complexes by Molecular Dynamics with Excited Normal Modes.
Biophys J
; 109(6): 1179-89, 2015 Sep 15.
Artigo
Inglês
| MEDLINE | ID: mdl-26255588
13.
Hepatic outcomes among adults taking duloxetine: a retrospective cohort study in a US health care claims database.
BMC Gastroenterol
; 15: 134, 2015 Oct 14.
Artigo
Inglês
| MEDLINE | ID: mdl-26467777
14.
Polarizable molecular mechanics studies of Cu(I)/Zn(II) superoxide dismutase: bimetallic binding site and structured waters.
J Comput Chem
; 35(29): 2096-106, 2014 Nov 05.
Artigo
Inglês
| MEDLINE | ID: mdl-25212748
15.
Assessment of Efficacy and Safety of Zagotenemab: Results From PERISCOPE-ALZ, a Phase 2 Study in Early Symptomatic Alzheimer Disease.
Neurology
; 102(5): e208061, 2024 Mar 12.
Artigo
Inglês
| MEDLINE | ID: mdl-38386949
16.
Binding sites and hydrophobic pockets in Human Thioredoxin 1 determined by normal mode analysis.
J Struct Biol
; 184(2): 293-300, 2013 Nov.
Artigo
Inglês
| MEDLINE | ID: mdl-24036282
17.
MDexciteR: Enhanced Sampling Molecular Dynamics by Excited Normal Modes or Principal Components Obtained from Experiments.
J Chem Theory Comput
; 2023 Jan 09.
Artigo
Inglês
| MEDLINE | ID: mdl-36622950
18.
Small GTPase Ran: Depicting the nucleotide-specific conformational landscape of the functionally important C-terminus.
Front Mol Biosci
; 10: 1111574, 2023.
Artigo
Inglês
| MEDLINE | ID: mdl-36726377
19.
Safety, Tolerability, and Pharmacokinetics of Zagotenemab in Participants with Symptomatic Alzheimer's Disease: A Phase I Clinical Trial.
J Alzheimers Dis Rep
; 7(1): 1015-1024, 2023.
Artigo
Inglês
| MEDLINE | ID: mdl-37849628
20.
Relation between flexibility and positively selected HIV-1 protease mutants against inhibitors.
Proteins
; 80(12): 2680-91, 2012 Dec.
Artigo
Inglês
| MEDLINE | ID: mdl-22821809