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Stereochemistry of cyclopentane derivatives from (2,3)J(CH) dependence on dihedral angle (theta H-C-C-X)
(JOHN WILEY & SONS LTD, 2008)
The (2,3)J(CH) dependence on dihedral angle (theta H-C-C-X) for cyclopentane derivatives was investigated. We observed that the combined use of experimentally obtained (2,3)J(CH) values and the theoretically determined ...
Azo-group dihedral angle torsion dependence on temperature: A theorerical-experimental study
(ELSEVIER SCIENCE BV, 2010)
Quantum chemical calculations were carried out to explain the observed shifts in the absorption spectrum of different azo-aromatic compounds due to changes in the dihedral angle of the azo-group. Our results reveal that ...
Principal component analysis of long-range 'W' coupling constants of some cyclic compounds
(Elsevier Science BvAmsterdamHolanda, 2001)
Dihedral-angle Gaussian distribution driving protein folding
(2008)
The proposal of this paper is to provide a simple angular random-walk model to build up polypeptide structures, which
encompass properties of dihedral angles of folded proteins. From this model, structures will be built ...
Electric Dipole-Magnetic Dipole Polarizability and Anapole Magnetizability of Hydrogen Peroxide as Functions of the HOOH Dihedral Angle
(American Chemical Society, 2017-12)
The trace of tensors that account for chiroptical response of the H2O2 molecule is a function of the HO-OH dihedral angle. It vanishes at 0° and 180°, due to the presence of molecular symmetry planes, but also for values ...
Structural Analysis of Perfluoropropanoyl Fluoride in the Gas, Liquid, and Solid Phases
(American Chemical Society, 2016-04)
The coexistence of two conformers in perfluoropropanoyl fluoride, CF3CF2C(O)F, differing in the CC?CF dihedral angle (gauche 85(10)% and anti 15(10)%), has been determined by means of gas-phase electron diffraction (GED). ...
Hybrid geometry / topology based mesh segmentation for reverse engineering
(PERGAMON-ELSEVIER SCIENCE LTD, 2018-06-01)
Mesh segmentation and parameterization are crucial for Reverse Engineering (RE). Bijective parameterizations of the sub-meshes are a sine-qua-non test for segmentation. Current segmentation methods use either (1) topologic ...
Estudo conformacional do peptídeo IAN e seus fragmentos pelo método de análise sistemática reduzida
(Universidade Estadual Paulista (Unesp), 2009-10-07)
Neste trabalho foi utilizada a Metodologia de Análise conformacional Sistemática por Pares (MASP)[1] para estudar o peptídeo IAN e fragmentos menores. Nesta metodologia, a análise conformacional é feita de maneira sistemática ...