Results 341 to 350 of about 4,904,917 (369)

Molecular conformations of methotrexate

Journal of Molecular Structure: THEOCHEM, 1989
Abstract The molecular conformations of methotrexate were studied in detail by force field techniques.
Camillo Tosi, Roberto Fusco, Luciano Caccianotti   +2 more
openaire   +1 more source

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, 2020
Y6, as a state‐of‐the‐art nonfullerene acceptor (NFA), is extensively optimized by modifying its side chains and terminal groups. However, the conformation effects on molecular properties and photovoltaic performance of Y6 and its derivatives have not ...
Wei Gao, Huiting Fu, Yuxiang Li, Francis R. Lin, Rui Sun, Ziang Wu, Xin Wu, Cheng Zhong, J. Min, Jingdong Luo, H. Woo, Zonglong Zhu, A. Jen   +12 more
semanticscholar   +1 more source

Confinement Effect on Molecular Conformation of Alkanes in Water-Filled Cavitands: A Combined Quantum/Classical Density Functional Theory Study.

Langmuir, 2018
The depletion force exerted on an alkane molecule from surrounding solvent may greatly alter its conformation. Such a behavior is closely related to the selective molecular recognition, molecular sensors, self-assembly, and so on.
Xiaochen Yu, Weiqiang Tang, Teng Zhao, Zhehui Jin, Shuangliang Zhao, Honglai Liu   +5 more
semanticscholar   +1 more source

Sialyldisaccharide conformations: a molecular dynamics perspective

Journal of Computer-Aided Molecular Design, 2012
Sialyldisaccharides are significant terminal components of glycoconjugates and their negative charge and conformation are extensively utilized in molecular recognition processes. The conformation and flexibility of four biologically important sialyldisaccharides [Neu5Acα(2-3)Gal, Neu5Acα(2-6)Gal, Neu5Acα(2-8)Neu5Ac and Neu5Acα(2-9)Neu5Ac] are studied ...
Jeyasigamani F A, Selvin, Thanu R K, Priyadarzini, Kasinadar, Veluraja   +2 more
openaire   +2 more sources

Molecular Structure and Conformation of Dinitrosylheme

Journal of the American Chemical Society, 2003
DFT calculations indicate a surprisingly strong cis orientational preference of the two NO ligands of dinitrosylheme, a unique reactive species of potential biological relevance that has been recently generated and spectroscopically characterized at low temperature.
Jeanet, Conradie, Tebikie, Wondimagegn, Abhik, Ghosh   +2 more
openaire   +2 more sources

Molecular conformation of deoxyguanosine 5′-phosphate

Nature, 1974
THE allowed conformations of nucleic acids depend on the flexibility of the structure of the nucleotides from which they are constructed. Many X-ray crystallographic studies of the degree of flexibility of these structures have shown that nucleosides exhibit a larger number of preferred conformations than nucleotides, and this led Sundaralingam1 to ...
D W, Young, P, Tollin, M R, Wilson
openaire   +2 more sources

Molecular Conformations of Chondroitin-4-sulphate

Nature New Biology, 1973
CHONDROITIN-4-SULPHATE is a member of the connective tissue group of polysaccharides and occurs mainly in cartilage. The molecular chains are covalently linked to a protein core and act as a flexible connecting matrix between the tough protein filaments1–3.
D H, Isaac, E D, Atkins
openaire   +2 more sources

Molecular Size and Conformation of Immunoglobulins

1970
Publisher Summary This chapter reviews studies on the higher levels of organization in immunoglobulin molecules such as their size and shape as well as the more intimate aspects of their internal folding. One of the most exciting problems in molecular biology is the elucidation of the relationship between the biological properties of immunoglobulins ...
K J, Dorrington, C, Tanford
openaire   +2 more sources

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
openaire   +3 more sources

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.
openaire   +2 more sources