Works matching IS 01928651 AND DT 2000 AND VI 21 AND IP 13
Results: 9
Design of screening libraries biased for pharmaceutical discovery.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1145, doi. 10.1002/1096-987X(200010)21:13<1145::AID-JCC3>3.0.CO;2-T
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A smooth-particle mesh Ewald method for DL_POLY molecular dynamics simulation package on the Fujitsu VPP700.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1187, doi. 10.1002/1096-987X(200010)21:13<1187::AID-JCC7>3.0.CO;2-7
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Local deformations of polymers with nonplanar rigid main-chain internal coordinates.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1132, doi. 10.1002/1096-987X(200010)21:13<1132::AID-JCC2>3.0.CO;2-5
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Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1176, doi. 10.1002/1096-987X(200010)21:13<1176::AID-JCC6>3.0.CO;2-E
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The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1119, doi. 10.1002/1096-987X(200010)21:13<1119::AID-JCC1>3.0.CO;2-Q
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Ab initio determination of the infrared phosphine torsion spectrum in vinylphosphine with ZPE correction.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1167, doi. 10.1002/1096-987X(200010)21:13<1167::AID-JCC5>3.0.CO;2-F
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Computational studies on carbohydrates: I. Density functional ab initio geometry optimization on maltose conformations.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1204, doi. 10.1002/1096-987X(200010)21:13<1204::AID-JCC9>3.0.CO;2-F
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Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1153, doi. 10.1002/1096-987X(200010)21:13<1153::AID-JCC4>3.0.CO;2-V
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Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase.
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- Journal of Computational Chemistry, 2000, v. 21, n. 13, p. 1192, doi. 10.1002/1096-987X(200010)21:13<1192::AID-JCC8>3.0.CO;2-I
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