Zobrazeno 1 - 10
of 84
pro vyhledávání: '"Jens Dreyer"'
Autor:
Jinyu Li, Giulia Rossetti, Jens Dreyer, Simone Raugei, Emiliano Ippoliti, Bernhard Lüscher, Paolo Carloni
Publikováno v:
PLoS Computational Biology, Vol 10, Iss 9, p e1003838 (2014)
Protein electrospray ionization (ESI) mass spectrometry (MS)-based techniques are widely used to provide insight into structural proteomics under the assumption that non-covalent protein complexes being transferred into the gas phase preserve basical
Externí odkaz:
https://doaj.org/article/f5c463cf2a734bfbbe43013a2561f87c
Autor:
Vasily Kravtsov, Markus B. Raschke, Paul M. Sass, Jens Dreyer, Kyoung-Duck Park, Joanna M. Atkin, Eric A. Muller
Publikováno v:
Nano Letters. 16:479-487
Structure, dynamics, and coupling involving single-molecules determine function in catalytic, electronic or biological systems. While vibrational spectroscopy provides insight into molecular structure, rapid fluctuations blur the molecular trajectory
Autor:
George Papamokos, Nabeela Shahidullah, Yan Chen, Xiaojing Cong, Jens Dreyer, Helen F. Stanyon, John H. Viles, Giulia Rossetti, Paolo Carloni
Publikováno v:
FEBS Journal. 281:3945-3954
Circular dichroism (CD) spectroscopy in the visible region (vis-CD) is a powerful technique to study metal-protein interactions. It can resolve individual d-d electronic transitions as separate bands and is particularly sensitive to the chiral enviro
Publikováno v:
International Journal of Quantum Chemistry. 114:553-559
Neurotoxic and carcinogenic acrylamide (ACR) is present in many food products. This finding spurred numerous studies for ACR scavengers. Niacin is putatively one of them because it reacts via Michael addition with ACR to form 1-propanamide-3-carboxy
Autor:
Bob Eisenberg, Paolo Carloni, Jens Dreyer, Paul Strodel, Justin J. Finnerty, Emiliano Ippoliti
Publikováno v:
The Journal of Physical Chemistry B. 117:13534-13542
Using the X-ray structure of a recently discovered bacterial protein, the N-acetylneuraminic acid-inducible channel (NanC), we investigate computationally K(+) and Cl(-) ions' permeation. We identify ion permeation pathways that are likely to be popu
Publikováno v:
Journal of Chemical Theory and Computation. 9:3826-3831
The membrane potential at the water/phospholipid interfaces may play a key role for proton conduction of gramicidin A (gA). Here we address this issue by Density Functional Theory-based molecular dynamics and metadynamics simulations. The calculation
Publikováno v:
JOURNAL OF MOLECULAR GRAPHICS AND MODELLING. 45:180-191
We present an atomistic study carried out using density functional calculations including structural relaxations and Car–Parrinello Molecular Dynamics (CPMD) simulations, aiming to investigate the structures of phenylalanine-copper (II) ([Phe-Cu] 2
Autor:
Vito Genna, Jens Dreyer, Paolo Carloni, Marco De Vivo, Emiliano Ippoliti, Ursula Rothlisberger, Giuseppe Brancato
First-principle (especially density functional theory)-based simulations are of paramount importance in studying biological reactivity and photophysics, as well as in the investigation of transition metal ions in biology and pharmacy. Either embedded
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f147e13cf6b800999652e0d1441a8f17
https://doi.org/10.1039/9781782626831-00294
https://doi.org/10.1039/9781782626831-00294
Autor:
Jens Dreyer, Peter M. Tolstoy, Thomas Elsaesser, Erik T. J. Nibbering, Bogusława Czarnik-Matusewicz, Ming Yang, Hans-Heinrich Limbach, Jing Guo, Łukasz Szyc
Publikováno v:
The Journal of Physical Chemistry A. 114:7749-7760
2-Pyridone (PD), converting to 2-hydroxypyridine (HP) through a lactam-lactim isomerization mechanism, can form three different cyclic dimers by hydrogen bond formation: (PD)(2), (PD-HP), and (HP)(2). We investigate the complexation chemistry of pyri
Publikováno v:
Israel Journal of Chemistry. 49:217-225
We use femtosecond infrared spectroscopy to study the aqueous protonation dynamics of cyanate, OCN−, using a photoacid, 2-naphthol-6,8-disulfonate (2N-6,8S) excited by a 60-fs pulse tuned at 336 nm. The transient response in the spectral range of t