Results 261 to 270 of about 496,088 (311)

Cluster analysis of molecular conformations

Journal of Computational Chemistry, 1994
AbstractWe describe a method for locating clusters of geometrically similar conformers in ensembles of chemical conformations. We first calculate the pairwise interconformational distance matrix in either torsional or Cartesian space and then use an agglomerative, single‐link clustering method to define a hierarchy of clusterings in the same space ...
Peter S. Shenkin, D. Quentin McDonald
openaire   +1 more source

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

Molecular conformation of L-DOPA

Biochemical and Biophysical Research Communications, 1970
Abstract The structure of L-DOPA, a biological precursor of melanins has been determined by a new systematic analysis of the Patterson function. Its molecular conformation is different from that so far reported for any aromatic aminoacid, peptide or related compound.
J W, Becker, Y T, Thathachari, P G, Simpson   +2 more
openaire   +2 more sources

Sampling of molecular conformations by molecular dynamics techniques

Molecular Physics, 1993
In this paper we compare two different sampling methods for probing the distribution of conformations of a flexible molecule. The first method makes use of a form of umbrella sampling which effectively enhances the crossing of energy barriers. The second method, the so-called blue moon ensemble, is based on the use of an holonomic constraint which ...
Ciccotti, Giovanni, Depaepe, Jean-Michel, Paci, E., Ryckaert, Jean-Paul   +3 more
openaire   +3 more sources

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
openaire   +3 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

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
openaire   +1 more source

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
openaire   +1 more source

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
openaire   +1 more source

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
openaire   +1 more source