Results 301 to 310 of about 766,908 (329)

Molecular Conformation of Benzylideneanilines

Helvetica Chimica Acta, 1971
AbstractThe non‐planar conformations of benzylideneanilines and the almost planar conformations of stilbene and azobenzene are consistently reproduced by a simple model, which takes into account the dependence of π‐electron energy and non‐bonded interactions on molecular conformation. Other aspects of the molecular geometry of benzylideneanilines.(bond
H. B. Bürgi, J. D. Dunitz
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Singularities in Molecular Conformation

Crystal Growth & Design, 2015
The intramolecular coupling between molecular groups leads to singularities in the molecular conformation, acting like a switch in a molecular-scale rotor. This, in turn, affects the potential-energy (Ep) barriers, acquiring a sharp shape originating from superimposed Ep functions of the molecular conformers with differently coupled methyl groups.
Szymon Sobczak, Andrzej Katrusiak
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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
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Molecular conformation of cyclenes

Journal of Molecular Structure, 1979
Abstract The strain energy of the most probable conformers of 1,3,6-cyclononatriene and 1,3,6-cyclodecatriene, which are asymmetrical compounds, has been calculated as a function of various geometrical parameters by means of the semiempirical Hendrickson's treatment, partially modified.
Giuseppe Buemi, Attanasio Nicolosi, Felice Zuccarello, Domenico Grasso   +3 more
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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
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Conformational Molecular Rectifiers

Nano Letters, 2004
Unimolecular rectification based on voltage-controlled intramolecular stereochemical modification is suggested and computationally investigated. In sharp contrast to present molecular rectifiers, these conformational molecular rectifiers (CMRs) differ in principle from silicon structures, deriving their large, strongly temperature-dependent ...
Alessandro Troisi, Mark A. Ratner
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THE MOLECULAR CONFORMATION OF TRIPHENYLARSINE

Canadian Journal of Chemistry, 1964
not available
M. J. Aroney, R. J. W. Le Fèvre, J. D. Saxby   +2 more
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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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Modeling of Molecular Packing and Conformation in Oligofluorenes

The Journal of Physical Chemistry B, 2006
We describe the application of molecular modeling to study problems related to the packing and conformation of oligofluorene molecules in the solid state. First of all, we describe an improved force field for oligofluorenes. The model is based on the MM3 force field for the intramolecular degrees of freedom, but it relies on ab initio calculations for ...
MARCON, VALENTINA, N. Van Der Wegt, G. Wegner, RAOS, GUIDO   +3 more
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Molecular Modeling of Conformational Properties of Oligodepsipeptides

Biomacromolecules, 2007
A depsipeptide is a chemical structure consisting of both ester and amide bonds. Quantum mechanics calculations have been performed to investigate the conformational properties of a depsidipeptide in the gas and solution phases. Similar to an alanine dipeptide, the depsidipeptide exhibits a strong preference for the polyproline II (PPII) helical ...
Jiajing, Zhang, Michael, King, Laura, Suggs, Pengyu, Ren   +3 more
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