Works matching IS 00207608 AND DT 2000 AND VI 76 AND IP 6

Results: 8

Relationship of hydrogen bonding energy with electrostatic and polarization energies and molecular electrostatic potentials for amino acids: An evaluation of the lock and key model.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 700, doi. 10.1002/(SICI)1097-461X(2000)76:6<700::AID-QUA3>3.0.CO;2-V

By:

Kushwaha, P. S.;
Mishra, P. C.

Publication type:

Article

Chemometric classification of HIV-1 protease inhibitors.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 744, doi. 10.1002/(SICI)1097-461X(2000)76:6<744::AID-QUA7>3.0.CO;2-3

By:

Figueiredo, Luciana J. O.;
Antunes, O. A. C.

Publication type:

Article

Density functional theory studies on molecular structure and IR spectra of 9-methyladenine: A scaled quantum mechanical force field approach.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 686, doi. 10.1002/(SICI)1097-461X(2000)76:6<686::AID-QUA2>3.0.CO;2-B

By:

Xue, Ying;
Xie, Daiqian;
Yan, Guosen

Publication type:

Article

Chemometrical treatment of electronic structures of 28 flavonoid derivatives.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 733, doi. 10.1002/(SICI)1097-461X(2000)76:6<733::AID-QUA6>3.0.CO;2-A

By:

Vračko, Marjan;
Novič, Marjana;
Perdih, Marko

Publication type:

Article

Density functional study for stacking energy of cytosine dimer: Ab initio MO calculations based on Slater-type basis set.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 677, doi. 10.1002/(SICI)1097-461X(2000)76:6<677::AID-QUA1>3.0.CO;2-C

By:

Kurita, Noriyuki;
Araki, Masahiro;
Nakao, Kenji;
Kobayashi, Kinya

Publication type:

Article

Ab initio study of flavonoids.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 724, doi. 10.1002/(SICI)1097-461X(2000)76:6<724::AID-QUA5>3.0.CO;2-B

By:

Meyer, Michael

Publication type:

Article

Treatment of small deformations of polyhedral shapes of functional group distributions in biomolecules.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 756, doi. 10.1002/(SICI)1097-461X(2000)76:6<756::AID-QUA8>3.0.CO;2-U

By:

Mezey, Paul G.;
Fukui, Kenichi;
Arimoto, Shigeru

Publication type:

Article

Substituent effects on OH bond strength and hyperfine properties of phenol, as model for modified tyrosyl radicals in proteins.

Published in:

International Journal of Quantum Chemistry, 2000, v. 76, n. 6, p. 714, doi. 10.1002/(SICI)1097-461X(2000)76:6<714::AID-QUA4>3.0.CO;2-F

By:

Himo, Fahmi;
Eriksson, Leif A.;
Blomberg, Margareta R. A.;
Siegbahn, Per E. M.

Publication type:

Article