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1.
Molecular Dynamics Simulation of an Iron(III) Binding Site on the Fc Domain of IgG1 Relevant for Visible Light-Induced Protein Fragmentation.
Mol Pharm
; 21(2): 501-512, 2024 Feb 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-38128475
2.
Modulation of human transthyretin stability by the mutations at histidine 88 studied by free energy simulation.
Proteins
; 90(11): 1825-1836, 2022 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-35484710
3.
A 3D-Predicted Structure of the Amine Oxidase Domain of Lysyl Oxidase-Like 2.
Int J Mol Sci
; 23(21)2022 Nov 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-36362176
4.
Dynamic elements and kinetics: Most favorable conformations of peptides in solution with measurements and simulations.
J Chem Phys
; 151(22): 225102, 2019 Dec 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-31837693
5.
Kinetic pathway analysis of an α-helix in two protonation states: Direct observation and optimal dimensionality reduction.
J Chem Phys
; 150(7): 074902, 2019 Feb 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-30795683
6.
Permeation of the three aromatic dipeptides through lipid bilayers: Experimental and computational study.
J Chem Phys
; 144(24): 245103, 2016 Jun 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-27369545
7.
Effects of Proline on Internal Friction in Simulated Folding Dynamics of Several Alanine-Based α-Helical Peptides.
J Phys Chem B
; 128(16): 3856-3869, 2024 Apr 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-38606880
8.
Simulation analysis of selective alanine mutation effect on stability of human prion protein.
J Biomol Struct Dyn
; 41(7): 2619-2629, 2023 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-35176965
9.
Effect of alanine versus serine at position 88 of human transthyretin mutants on the protein stability.
Protein Eng Des Sel
; 362023 Jan 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-36611015
10.
Free energy simulations to study mutational effect of a conserved residue, Trp24, on stability of human serum retinol-binding protein.
J Biomol Struct Dyn
; 41(13): 6040-6050, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-35899456
11.
GB1 hairpin kinetics: capturing the folding pathway with molecular dynamics, replica exchange and optimal dimensionality reduction.
J Biomol Struct Dyn
; 41(21): 11671-11680, 2023.
Artículo
en Inglés
| MEDLINE | ID: mdl-36591705
12.
Analytical Approaches for Deriving Friction Coefficients for Selected α-Helical Peptides Based Entirely on Molecular Dynamics Simulations.
J Phys Chem B
; 126(44): 8901-8912, 2022 11 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-36300354
13.
Enhancing the Inhomogeneous Photodynamics of Canonical Bacteriophytochrome.
J Phys Chem B
; 126(14): 2647-2657, 2022 04 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-35357137
14.
Observing reorientation dynamics with Time-Resolved fluorescence and molecular dynamics in varying periodic boundary conditions.
J Biomol Struct Dyn
; 40(21): 10614-10628, 2022.
Artículo
en Inglés
| MEDLINE | ID: mdl-34308794
15.
Unassisted N-acetyl-phenylalanine-amide transport across membrane with varying lipid size and composition: kinetic measurements and atomistic molecular dynamics simulation.
J Biomol Struct Dyn
; 40(4): 1445-1460, 2022 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-33034537
16.
Accommodating a nonconservative internal mutation by water-mediated hydrogen bonding between ß-sheet strands: a comparison of human and rat type B (mitochondrial) cytochrome b5.
Biochemistry
; 50(24): 5544-54, 2011 Jun 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-21574570
17.
Publisher's Note: "Permeation of the three aromatic dipeptides through lipid bilayers: Experimental and computational study" [J. Chem. Phys. 144, 245103 (2016)].
J Chem Phys
; 145(5): 059902, 2016 Aug 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-27497582
18.
Free energy simulations to understand the effect of Met â Ala mutations at positions 205, 206 and 213 on stability of human prion protein.
Biophys Chem
; 275: 106620, 2021 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-34058726
19.
Probing the Internal Dynamics and Shape of Simple Peptides in Urea, Guanidinium Hydrochloride, and Proline Solutions with Time-Resolved Fluorescence Anisotropy and Atomistic Cosolvent Simulations.
J Phys Chem B
; 125(39): 10972-10984, 2021 10 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-34559968
20.
Dissecting Multiple Pathways in the Relaxation Dynamics of Helix <==> Coil Transitions with Optimum Dimensionality Reduction.
Biomolecules
; 11(9)2021 09 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-34572564