Detalhe da pesquisa
1.
Folding molecular dynamics simulation of T-peptide, a HIV viral entry inhibitor: Structure, dynamics, and comparison with the experimental data.
J Comput Chem
; 43(14): 942-952, 2022 05 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35333419
2.
A proof-of-concept study of the secondary structure of influenza A, B M2 and MERS- and SARS-CoV E transmembrane peptides using folding molecular dynamics simulations in a membrane mimetic solvent.
Phys Chem Chem Phys
; 24(41): 25391-25402, 2022 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36239696
3.
On the presence of short-range periodicities in protein structures that are not related to established secondary structure elements.
Proteins
; 87(11): 966-978, 2019 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31197865
4.
Molecular simulation of peptides coming of age: Accurate prediction of folding, dynamics and structures.
Arch Biochem Biophys
; 664: 76-88, 2019 03 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-30711540
5.
Unusual α-Carbon Hydroxylation of Proline Promotes Active-Site Maturation.
J Am Chem Soc
; 139(15): 5330-5337, 2017 04 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-28333455
6.
Sensitivity of Folding Molecular Dynamics Simulations to Even Minor Force Field Changes.
J Chem Inf Model
; 56(10): 2035-2041, 2016 10 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-27681090
7.
On the application of Good-Turing statistics to quantify convergence of biomolecular simulations.
J Chem Inf Model
; 54(1): 209-17, 2014 Jan 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-24358959
8.
Structure determination through homology modelling and torsion-angle simulated annealing: application to a polysaccharide deacetylase from Bacillus cereus.
Acta Crystallogr D Biol Crystallogr
; 69(Pt 2): 276-83, 2013 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-23385463
9.
Grcarma: A fully automated task-oriented interface for the analysis of molecular dynamics trajectories.
J Comput Chem
; 34(26): 2310-2, 2013 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24159629
10.
Three force fields' views of the 3(10) helix.
Biophys J
; 101(7): 1766-71, 2011 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-21961603
11.
On the application of structure-specific bulk-solvent models.
Acta Crystallogr D Biol Crystallogr
; 67(Pt 8): 739-41, 2011 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-21795815
12.
Catalytic activity regulation through post-translational modification: the expanding universe of protein diversity.
Adv Protein Chem Struct Biol
; 122: 97-125, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-32951817
13.
A molecular dynamics simulation study on the propensity of Asn-Gly-containing heptapeptides towards ß-turn structures: Comparison with ab initio quantum mechanical calculations.
PLoS One
; 15(12): e0243429, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-33270807
14.
On the quaternary association of the type III secretion system HrcQB-C protein: experimental evidence differentiates among the various oligomerization models.
J Struct Biol
; 166(2): 214-25, 2009 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-19374021
15.
Folding Molecular Dynamics Simulation of a gp41-Derived Peptide Reconcile Divergent Structure Determinations.
ACS Omega
; 3(11): 14746-14754, 2018 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-31458149
16.
Folding Simulations of a Nuclear Receptor Box-Containing Peptide Demonstrate the Structural Persistence of the LxxLL Motif Even in the Absence of Its Cognate Receptor.
J Phys Chem B
; 122(1): 106-116, 2018 01 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-29212326
17.
Crystal structure of the BcZBP, a zinc-binding protein from Bacillus cereus.
FEBS J
; 274(12): 3044-54, 2007 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-17501983
18.
Characterizing a partially ordered miniprotein through folding molecular dynamics simulations: Comparison with the experimental data.
Protein Sci
; 25(3): 587-96, 2016 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-26609791
19.
Folding molecular dynamics simulations accurately predict the effect of mutations on the stability and structure of a vammin-derived peptide.
J Phys Chem B
; 118(34): 10076-84, 2014 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-25098230
20.
As good as it gets? Folding molecular dynamics simulations of the LytA choline-binding peptide result to an exceptionally accurate model of the peptide structure.
J Mol Graph Model
; 41: 68-71, 2013 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-23500629