Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 13
Results: 11
Toward direct determination of conformations of protein building units from multidimensional NMR experiments VI. Chemical shift analysis of his to gain 3D structure and protonation state information.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1307, doi. 10.1002/jcc.20266
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A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1318, doi. 10.1002/jcc.20267
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Structure and dynamics of hydrated NH<STACK><sub>4</sub><sup>+</sup></STACK>: An ab initio QM/MM molecular dynamics simulation.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1329, doi. 10.1002/jcc.20265
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A class of 2D graphical representations of RNA secondary structures and the analysis of similarity based on them.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1339, doi. 10.1002/jcc.20271
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Nonuniform charge scaling (NUCS): A practical approximation of solvent electrostatic screening in proteins.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1359, doi. 10.1002/jcc.20274
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Are AM1 ligand-protein binding enthalpies good enough for use in the rational design of new drugs?
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1347, doi. 10.1002/jcc.20276
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Theoretical study of quinolines–I<sub>2</sub> intermolecular interaction and implications on dye-sensitized solar cell performance.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1372, doi. 10.1002/jcc.20278
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A molecular mechanics force field for biologically important sterols.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1383, doi. 10.1002/jcc.20277
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A new GROMOS force field for hexopyranose-based carbohydrates.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1400, doi. 10.1002/jcc.20275
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Dual-level direct dynamics studies on the reaction Cl + CHBr<sub>2</sub>Cl.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1421, doi. 10.1002/jcc.20283
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Deterministic global optimization of molecular structures using interval analysis.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1413, doi. 10.1002/jcc.20285
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- Article