Results 211 to 220 of about 456,294 (265)
Some of the next articles are maybe not open access.
Molecular Conformation of Deoxyuridine
Nature, 1971THE structure determination of deoxyuridine was undertaken as part of a series of conformational studies of nucleic acid components. Such studies give information about the preferred conformation of nucleosides and nucleotides1,2, and may clarify the conformational differences and changes that occur in nucleic acids.
A, Rahman, H R, Wilson
openaire +2 more sources
Molecular Conformation and Crystallization: The Case of Ethenzamide
Crystal Growth & Design, 2012Ethenzamide is a small, conformationally labile pharmaceutical molecule which crystallizes in an unusual conformation relative to both its co-crystals and to similar molecules found in the Cambridge Structural Database. Relative to its co-crystals, large ethenzamide crystals are challenging to grow, a property which may be linked to the crystal ...
Back, Kevin R. +4 more
openaire +2 more sources
Molecular conformation of prostaglandin A1
Prostaglandins, 1973Abstract The crystal and molecular structure of prostaglandin A1 (PGA1) has been determined by X-ray diffraction. (Space group P212121, a = 18.10 A A , b = 21.09 A A , c = 5.42, Z = 4) . Comparison of the structure of PGA1 with that of PGF1β (determined previously as the tribromobenzoate) indicates significant ...
W L, Duax, J W, Edmonds
openaire +2 more sources
Molecular Conformations of 5-Iodouridine
Nature, 1970THE structure of unusual nucleic acid components is of importance in relation to conformational and model building studies on nucleic acids in general and those concerning tRNA in particular. In the case of 5-iodouridine (Fig. 1) it is particularly desirable to know the crystal structure in order to compare the effects of ionizing radiation on single ...
A, Rahman, H R, Wilson
openaire +2 more sources
Cluster analysis of molecular conformations
Journal of Computational Chemistry, 1994AbstractWe 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, 2001A 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 Structure and Conformation of Dinitrosylheme
Journal of the American Chemical Society, 2003DFT 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 +2 more
openaire +2 more sources
Molecular conformation of L-DOPA
Biochemical and Biophysical Research Communications, 1970Abstract 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 +2 more
openaire +2 more sources
Sampling of molecular conformations by molecular dynamics techniques
Molecular Physics, 1993In 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 +3 more
openaire +3 more sources
Modeling of Molecular Packing and Conformation in Oligofluorenes
The Journal of Physical Chemistry B, 2006We 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 +3 more
openaire +3 more sources