Detalhe da pesquisa
1.
Simulation of oriented NMR spectra: Combining molecular dynamics and chemical shift tensor calculations.
Magn Reson Chem
; 62(3): 125-144, 2024 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-37884439
2.
Statistical evaluation of simulated NMR data of flexible molecules.
Phys Chem Chem Phys
; 24(16): 9608-9618, 2022 Apr 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35403649
3.
Structures Controlled by Entropy: The Flexibility of Strychnine as Example.
Molecules
; 27(22)2022 Nov 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-36432085
4.
The simulation of NMR data of flexible molecules: sagittamide A as an example for MD simulations with orientational constraints.
Phys Chem Chem Phys
; 22(30): 17375-17384, 2020 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32705098
5.
Investigation of backbone dynamics and local geometry of bio-molecules using calculated NMR chemical shifts and anisotropies.
J Biomol NMR
; 73(12): 727-741, 2019 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-31646420
6.
Conformational Investigations in Flexible Molecules Using Orientational NMR Constraints in Combination with 3J-Couplings and NOE Distances.
Molecules
; 24(23)2019 Dec 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-31816930
7.
Insight into the chromophore of rhodopsin and its Meta-II photointermediate by 19F solid-state NMR and chemical shift tensor calculations.
Phys Chem Chem Phys
; 20(48): 30174-30188, 2018 Dec 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-30484791
8.
Molecular dynamics simulations on PGLa using NMR orientational constraints.
J Biomol NMR
; 63(3): 265-74, 2015 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-26358333
9.
Structural characterization of a peptoid with lysine-like side chains and biological activity using NMR and computational methods.
Org Biomol Chem
; 11(4): 640-7, 2013 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-23223799
10.
Residual dipolar couplings as a tool for structural analysis of ionic liquids.
Chem Commun (Camb)
; 59(32): 4806-4809, 2023 Apr 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-37005909
11.
Rapid calculation of protein chemical shifts using bond polarization theory and its application to protein structure refinement.
Phys Chem Chem Phys
; 14(35): 12263-76, 2012 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-22868284
12.
Structure simulation with calculated NMR parameters - integrating COSMOS into the CCPN framework.
Stud Health Technol Inform
; 175: 162-72, 2012.
Artigo
em Inglês
| MEDLINE | ID: mdl-22942007
13.
Irregular structure of the HIV fusion peptide in membranes demonstrated by solid-state NMR and MD simulations.
Eur Biophys J
; 40(4): 529-43, 2011 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-21274707
14.
Analysis of the specific interactions between the lectin domain of malectin and diglucosides.
Glycobiology
; 20(8): 1010-20, 2010 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-20466650
15.
Two essential arginine residues in the T components of energy-coupling factor transporters.
J Bacteriol
; 191(21): 6482-8, 2009 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-19717603
16.
Molecular Dynamics with Orientational Tensorial Constraints: A New Approach to Probe the Torsional Angle Distributions of Small Rotationally Flexible Molecules.
J Phys Chem B
; 123(40): 8480-8491, 2019 10 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-31502838
17.
Configuration determination by residual dipolar couplings: accessing the full conformational space by molecular dynamics with tensorial constraints.
Chem Sci
; 10(38): 8774-8791, 2019 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31803450
18.
Solid-state 19F NMR spectroscopy reveals that Trp41 participates in the gating mechanism of the M2 proton channel of influenza A virus.
J Am Chem Soc
; 130(3): 918-24, 2008 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-18163621
19.
1H line width dependence on MAS speed in solid state NMR - Comparison of experiment and simulation.
J Magn Reson
; 291: 32-39, 2018 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29679841
20.
A Toxoplasma gondii Gluconeogenic Enzyme Contributes to Robust Central Carbon Metabolism and Is Essential for Replication and Virulence.
Cell Host Microbe
; 18(2): 210-20, 2015 Aug 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26269956