Works matching IS 01928651 AND DT 1998 AND VI 19 AND IP 13
Results: 11
Systematic stepsize variation: Efficient method for searching conformational space of polypeptides.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1470, doi. 10.1002/(SICI)1096-987X(199810)19:13<1470::AID-JCC4>3.0.CO;2-N
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Development of modified force field for cation-amino acid interactions: Ab initio-derived empirical correction terms with comments on cation-π interactions.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1515, doi. 10.1002/(SICI)1096-987X(199810)19:13<1515::AID-JCC8>3.0.CO;2-T
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Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions: III. Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li<sup>+</sup>, Na<sup>+</sup>, Mg<sup>2+</sup>, K<sup>+</sup>, Ca<sup>2+</sup>, Zn<sup>2+</sup>, and I
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1456, doi. 10.1002/(SICI)1096-987X(199810)19:13<1456::AID-JCC3>3.0.CO;2-P
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Radical performance enhancements for combinatorial optimization algorithms based on the dead-end elimination theorem.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1505, doi. 10.1002/(SICI)1096-987X(199810)19:13<1505::AID-JCC7>3.0.CO;2-U
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Global optimization using bad derivatives: Derivative-free method for molecular energy minimization.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1445, doi. 10.1002/(SICI)1096-987X(199810)19:13<1445::AID-JCC2>3.0.CO;2-Q
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Review of Relativistic Effects in Chemistry Part A: Theory and Techniques.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1553, doi. 10.1002/(SICI)1096-987X(199810)19:13<1553::AID-JCC11>3.0.CO;2-J
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Fast summation boundary element method for calculating solvation free energies of macromolecules.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1494, doi. 10.1002/(SICI)1096-987X(199810)19:13<1494::AID-JCC6>3.0.CO;2-L
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General methodology in two dimensions for classical simulation of reactive and nonreactive events on ab initio potential energy surfaces.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1431, doi. 10.1002/(SICI)1096-987X(199810)19:13<1431::AID-JCC1>3.0.CO;2-R
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Multiple time step algorithms for molecular dynamics simulations of proteins: How good are they?
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1534, doi. 10.1002/(SICI)1096-987X(199810)19:13<1534::AID-JCC10>3.0.CO;2-I
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Atomic radii: Incorporation of solvation effects.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1482, doi. 10.1002/(SICI)1096-987X(199810)19:13<1482::AID-JCC5>3.0.CO;2-M
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Spin-orbit effects on structures of closed-shell polyatomic molecules containing heavy atoms calculated by two-component Hartree-Fock method.
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- Journal of Computational Chemistry, 1998, v. 19, n. 13, p. 1526, doi. 10.1002/(SICI)1096-987X(199810)19:13<1526::AID-JCC9>3.0.CO;2-S
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