Detalhe da pesquisa
1.
Unveiling the conformational landscape of achiral all-cis tert-butyl ß-peptoids.
Org Biomol Chem
; 20(40): 7907-7915, 2022 10 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-36173021
2.
Relating circular dichroism to atomic structure by means of MD simulations and computed CD spectra with α-peptoids as an example.
Phys Chem Chem Phys
; 22(23): 13192-13200, 2020 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32500890
3.
Enabling Racemization of Axially Chiral Subphthalocyanine-Tetracyanobutadiene-Aniline Enantiomers by Triplet State Photogeneration.
Angew Chem Int Ed Engl
; 59(47): 21224-21229, 2020 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32755002
4.
Negative Impact of Carbapenem Methylation on the Reactivity of ß-Lactams for Cysteine Acylation as Revealed by Quantum Calculations and Kinetic Analyses.
Antimicrob Agents Chemother
; 63(4)2019 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30718252
5.
Temperature Dependence of the Structure and Dynamics of a Dye-Labeled Lipid in a Planar Phospholipid Bilayer: A Computational Study.
J Membr Biol
; 252(4-5): 227-240, 2019 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31332471
6.
In silico investigation of the interaction between the voltage-gated potassium channel Kv4.3 and its auxiliary protein KChIP1.
Phys Chem Chem Phys
; 21(45): 25290-25301, 2019 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31701097
7.
Exploring the Conformation of Mixed Cis- Trans α,ß-Oligopeptoids: A Joint Experimental and Computational Study.
J Org Chem
; 83(12): 6382-6396, 2018 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29863368
8.
Norovirus RNA-dependent RNA polymerase: A computational study of metal-binding preferences.
Proteins
; 85(8): 1435-1445, 2017 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-28383118
9.
The role of Tat peptide self-aggregation in membrane pore stabilization: insights from a computational study.
Phys Chem Chem Phys
; 19(40): 27603-27610, 2017 Oct 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-28980686
10.
Characterization of the divalent metal binding site of bacterial polysaccharide deacetylase using crystallography and quantum chemical calculations.
Proteins
; 82(7): 1311-8, 2014 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-24346839
11.
Helical ambivalency induced by point mutations.
BMC Struct Biol
; 13: 9, 2013 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23675772
12.
Capturing molten globule state of α-lactalbumin through constant pH molecular dynamics simulations.
J Chem Phys
; 138(9): 095101, 2013 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-23485328
13.
Enzyme immobilization studied through molecular dynamic simulations.
Front Bioeng Biotechnol
; 11: 1200293, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37362217
14.
Probing Liquid-Ordered and Disordered Phases in Lipid Model Membranes: A Combined Theoretical and Spectroscopic Study of a Fluorescent Molecular Rotor.
J Phys Chem B
; 126(2): 480-491, 2022 01 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35001625
15.
Statistical analysis and molecular dynamics simulations of ambivalent α-helices.
BMC Bioinformatics
; 11: 519, 2010 Oct 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-20955581
16.
Position-specific propensities of amino acids in the ß-strand.
BMC Struct Biol
; 10: 29, 2010 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20920153
17.
Interplay between lipid lateral diffusion, dye concentration and membrane permeability unveiled by a combined spectroscopic and computational study of a model lipid bilayer.
Sci Rep
; 9(1): 1508, 2019 02 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-30728410
18.
Catalytic Mechanism of Peptidoglycan Deacetylase: A Computational Study.
J Phys Chem B
; 121(1): 89-99, 2017 01 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-28026178
19.
Hybrid Potential Simulation of the Acylation of Enterococcus faecium l,d-Transpeptidase by Carbapenems.
J Phys Chem B
; 120(21): 4767-81, 2016 06 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-27196382
20.
Are ambivalent α-helices entropically driven?
Protein Eng Des Sel
; 25(2): 73-9, 2012 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-22184455