Results 311 to 320 of about 770,458 (344)

Understanding glycine conformation through molecular orbitals

The Journal of Chemical Physics, 2005
The four most stable Cs conformers of glycine have been investigated using a variety of quantum-mechanical methods based on Hartree-Fock theory, density-functional theory (B3LYP and statistical average of orbital potential), and electron propagation (OVGF) treatments.
Falzon, Chantal T., Wang, Feng
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Distributions and averages of molecular conformations

Computers & Chemistry, 2001
A computational technique is proposed for the study of electron density variations within a distribution of molecular conformations. These variations are defined in terms of the deviations of individual electron densities from the average density associated with the average of conformations within a conformational range of a molecule.
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Molecular conformational transition for sugar nucleotides

Biochemical and Biophysical Research Communications, 1971
Optical rotation changes were for the first time observed with sugar nucleotides in urea solution. This change is interpreted as a dissociation of an ordered conformation of sugar nucleotides into a random conformation in solution.
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Molecular docking with conformer-dependent charges

Physical Chemistry Chemical Physics
We developed the MDCC method, a molecular docking method that combined conformational search with RESP charges. The MDCC method demonstrated high docking accuracy in the PDBbind core set and GPCR Dock 2021 competition.
Huixuan Zhao, Lei Sun, Depeng Zhang, Xueping Hu, Weiqiao Deng   +4 more
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Molecular conformation of prostaglandin E2

Prostaglandins, 1974
J W, Edmonds, W L, Duax
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Molecular imaging in oncology: Current impact and future directions

Ca-A Cancer Journal for Clinicians, 2022
Steven P Rowe, Martin G Pomper
exaly  

Molecular Conformations

Science, 1995
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Molecular conformations in proteoglycan aggregation

Biochemical Society Transactions, 1983
T E, Hardingham, S J, Perkins, H, Muir
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Asymmetric Acceptors Enabling Organic Solar Cells to Achieve an over 17% Efficiency: Conformation Effects on Regulating Molecular Properties and Suppressing Nonradiative Energy Loss

Advanced Energy Materials, 2021
Wei Gao, Huiting Fu, Yuxiang Li
exaly  

Visualizing dynamic molecular conformations

IEEE Visualization, 2002. VIS 2002., 2003
J. Schmidt-Ehrenberg, D. Baum, H.-C. Hege   +2 more
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