Zwitterionic pyrrolidine-2,2-diylbis(phosphonic acid) at 100, 150 and 293 K.
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Crystallography, X-Ray↗
Biomedical subjects
D Siri
Publications and source records attributed to D Siri.
Force field calculations on five membered ring aminoxyl radicals.
Two force fields (MM2 and Genmol) have been applied to the modeling of five membered ring aminoxyl radicals. For the six molecules which were investigated the geometry of the conformation with the lowest strain energy was in very good agreement with the X-ray geometry. However owing to the high flexibility of five membered rings other conformations were shown to have a strain energy close to the energy minimum.
Cyclic N-Oxides↗
Conformational analysis of the amino termini (5 residues) of human glycophorin AM and AN: differentiation of the structural features of the TN and T antigenic determinants in relation to their specificity.
The N-terminus of glycophorin A, the main transmembrane erythrocyte glycoprotein responsible for the MN blood-group specificity, has been modelled. As the minimum size of the protein recognised by the antiglycophorin A antibodies is the N-terminal glycopentapeptide, attention was focused on the TN and T antigenic determinants of this size in order to determine wether differences in 3D structure exist and how a specific response with different antibodies is induced.
Amino Acid Sequence↗
MolStruc: a force field calculation program allowing interactive modifications of the force field parameters.
To analyze the influence of parameters and functions on the energy and geometry obtained through different force field calculations, we have developed program MolStruc. This software allows the user to choose between two sets of functions and parameters, MM2 and AMBER. The MM2 option of the program was developed to compute the coulombic energy in a dipole or monopole approximation. To establish comparisons between the energy values, the coulombic contribution is computed in the same way in the Amber and MM2 options of the program. The force field parameters can be handled interactively (through addition or modification). The program was used to study molecules of a representative sample displaying most of the problems encountered in molecular mechanics (MM).
Algorithms↗