Understanding electron transfer across negatively-charged Aib oligopeptides
Article Abstract:
The physicochemical effects modulating the conformational behavior and the rate of intramolecular dissociative electron transfer in phthalimide - Aib(sub n)-peroxide peptides (n=0-3) were studied by an integrated density functional/continuum solvent model. The study of the dependence of the frontier orbital on the length and on the conformation of the peptide bridge suggested that for n=3 the process could be influenced by a 3(sub 10)-->alpha-helix conformational transition of the peptide chain.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
Evidence of variable H-bond network for nitroxide radicals in protic solvents
Article Abstract:
The results of the thorough computational investigation of two prototypical nitroxide spin probes in two different protic solvents, namely water and methanol, are presented based on the combined use of Car-Parminello molecular dynamic simulations and static cluster/continuum quantum chemical computations. The combination of static and dynamical ab initio methods has dissected many subtle features of the nitroxide-solvent interaction and has analyzed the solvent effects on magnetic parameters.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water
Article Abstract:
Femtosecond fluorescence upconversion spectroscopy in combination with quantum chemistry time-dependent density functional theory (TD-DFT) calculations is used to investigate the excited-state dynamics of 5-fluorouracil (5FU) in acetonitrile. The results have shown that when going from water to acetonitrile solution the fluorescence decay of 5FU becomes much faster.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Optical properties and delocalization of excess negative charges on oligo(phenylenevinylene)s: A quantum chemical study
- Abstracts: Modeling effects of oxyanion hole on the ester hydrolysis catalyzed by human cholinesterases. Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants
- Abstracts: Dynamical arrest of electron transfer in liquid crystalline solvents. Reorganization energy of electron transfer in viscous solvents above the glass transition
- Abstracts: Length dependent helix-coil transition kinetics of nine alanine-based peptides. Conformational distribution of a 14-residue peptide in solution: A Fluorescence resonance energy transfer study
- Abstracts: Polarization of charge-transfer bands and rectification in hexadecylquinolinium 7,7,8-tricyanoquinodimethanide and its tetrafluoro analog