Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 14
Results: 10
Conformational sampling with Poisson-Boltzmann forces and a stochastic dynamics/Monte Carlo method: Application to alanine dipeptide.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1750, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1750::AID-JCC4>3.0.CO;2-J
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Mixing quantum-classical molecular dynamics methods applied to intramolecular proton transfer in acetylacetone.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1760, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1760::AID-JCC5>3.0.CO;2-I
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Efficient treatment of out-of-plane bend and improper torsion interactions in MM2, MM3, and MM4 molecular mechanics calculations.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1804, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1804::AID-JCC9>3.0.CO;2-O
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Internal conrotation and disrotation in H<sub>2</sub>BCH<sub>2</sub>BH<sub>2</sub> and diborylmethane 1,3 H exchange.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1792, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1792::AID-JCC8>3.0.CO;2-F
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FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1729, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1729::AID-JCC3>3.0.CO;2-M
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Difficulties with multiple time stepping and fast multipole algorithm in molecular dynamics.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1785, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1785::AID-JCC7>3.0.CO;2-G
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Automated flexible ligand docking method and its application for database search.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1812, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1812::AID-JCC10>3.0.CO;2-H
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Development and validation of force-field parameters for molecular simulations of peptides and proteins containing open-shell residues.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1720, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1720::AID-JCC2>3.0.CO;2-M
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Ab initio studies of three-membered ring formation through intramolecular nucleophilic substitution.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1773, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1773::AID-JCC6>3.0.CO;2-H
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A critical analysis of electronic density functionals for structural, energetic, dynamic, and magnetic properties of hydrogen fluoride clusters.
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- Journal of Computational Chemistry, 1997, v. 18, n. 14, p. 1695, doi. 10.1002/(SICI)1096-987X(19971115)18:14<1695::AID-JCC1>3.0.CO;2-F
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