Works matching IS 01928651 AND DT 1997 AND VI 18 AND IP 2
Results: 13
A molecular mechanics force field for NAD<sup>+</sup> NADH, and the pyrophosphate groups of nucleotides.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 221, doi. 10.1002/(SICI)1096-987X(19970130)18:2<221::AID-JCC7>3.0.CO;2-X
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Finite difference Poisson-Boltzmann electrostatic calculations: Increased accuracy achieved by harmonic dielectric smoothing and charge antialiasing.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 268, doi. 10.1002/(SICI)1096-987X(19970130)18:2<268::AID-JCC11>3.0.CO;2-E
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Parallel computation of second derivatives of RHF energy on distributed memory computers.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 159, doi. 10.1002/(SICI)1096-987X(19970130)18:2<159::AID-JCC2>3.0.CO;2-U
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Use of test particle calculations for the derivation of van der Waals parameters used in force fields.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 211, doi. 10.1002/(SICI)1096-987X(19970130)18:2<211::AID-JCC6>3.0.CO;2-Y
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Limitations of density functional theory in application to degenerate states.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 260, doi. 10.1002/(SICI)1096-987X(19970130)18:2<260::AID-JCC10>3.0.CO;2-M
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Optimization of Carbó molecular similarity index using gradient methods.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 151, doi. 10.1002/(SICI)1096-987X(19970130)18:2<151::AID-JCC1>3.0.CO;2-U
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Ab initio investigation of the diels-alder reaction between 2 H-phosphole and phosphaethene: A model for phosphole dimerization.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 198, doi. 10.1002/(SICI)1096-987X(19970130)18:2<198::AID-JCC5>3.0.CO;2-Q
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Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 254, doi. 10.1002/(SICI)1096-987X(19970130)18:2<254::AID-JCC9>3.0.CO;2-U
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Crystal indexing method using a simulated annealing algorithm with particular applications in nanocrystal research.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 290, doi. 10.1002/(SICI)1096-987X(19970130)18:2<290::AID-JCC13>3.0.CO;2-M
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QSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der waals surface property descriptors computed by transferable atom equivalent method.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 182, doi. 10.1002/(SICI)1096-987X(19970130)18:2<182::AID-JCC4>3.0.CO;2-R
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Efficiency of monte carlo minimization procedures and their use in analysis of NMR data obtained from flexible peptides.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 240, doi. 10.1002/(SICI)1096-987X(19970130)18:2<240::AID-JCC8>3.0.CO;2-V
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Efficient algorithm for conformational search of macrocyclic molecules.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 277, doi. 10.1002/(SICI)1096-987X(19970130)18:2<277::AID-JCC12>3.0.CO;2-F
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A comparison of techniques for calculating protein essential dynamics.
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- Journal of Computational Chemistry, 1997, v. 18, n. 2, p. 169, doi. 10.1002/(SICI)1096-987X(19970130)18:2<169::AID-JCC3>3.0.CO;2-T
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