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Molecular conformations of methotrexate
Journal of Molecular Structure: THEOCHEM, 1989Abstract The molecular conformations of methotrexate were studied in detail by force field techniques.
Camillo Tosi +2 more
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On Updating Torsion Angles of Molecular Conformations
Journal of Chemical Information and Modeling, 2005A conformation of a molecule is defined by the relative positions of atoms and by the chirality of asymmetric atoms in the molecule. The three main representations for conformations of molecules are Cartesian coordinates, a distance geometry descriptor (which consists of a distance matrix and the signs of the volumes of quadruples of atoms), and ...
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Conformational analysis of levanbiose by molecular mechanics
Carbohydrate Research, 1992A relaxed conformational energy map for levanbiose, O-beta-D-fructofuranosyl-(2----6)-beta-D-fructofuranoside, was computed with the molecular mechanics program MM2(87). All torsion angles of the three linkage bonds were driven by 30 degrees increments while two primary alcohol groups were held at three staggered forms.
J, Liu, A L, Waterhouse
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A molecular orbital study of the conformation of formycin
Journal of Theoretical Biology, 1974Abstract Semiempirical quantum mechanical calculations, using the iterative extended Huckel theory, are carried out for the evaluation of conformational energies, dipole moment and net atomic charges as a function of the rotation about the glycosidic bond. Torsion about the C(4′)-C(5′) bond has also been considered. The energy diagrams for either the
D W, Miles, D L, Miles, H, Eyring
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Global optimization for molecular conformation problems
Annals of Operations Research, 1993zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Costas D. Maranas +1 more
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Molecular conformations from distance matrices
Journal of Computational Chemistry, 1993AbstractTwo algorithms are introduced that show exceptional promise in finding molecular conformations using distance geometry on nuclear magnetic resonance data. The first algorithm is a gradient version of the majorization algorithm from multidimensional scaling. The main contribution is a large decrease in CPU time.
William Kile Glunt +2 more
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Molecular docking with conformer-dependent charges
Physical Chemistry Chemical PhysicsWe developed the MDCC method, a molecular docking method that combined conformational search with RESP charges. The MDCC method demonstrated high docking accuracy in the PDBbind core set and GPCR Dock 2021 competition.
Huixuan Zhao +4 more
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Regularized Molecular Conformation Fields
Advances in Neural Information Processing Systems 35, 2022Lihao Wang +5 more
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