Works matching IS 00207608 AND DT 1999 AND VI 75 AND IP 3

Results: 22

How experiments see fluctuations of native proteins: Perspective from an exact model.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 147, doi. 10.1002/(SICI)1097-461X(1999)75:3<147::AID-QUA5>3.0.CO;2-P

By:

Tang, Karen E. S.;
Dill, Ken A.

Publication type:

Article

Molecular dynamics simulations can reproduce the subtle differences in NADP and NHDP binding to isocitrate dehydrogenase.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 231, doi. 10.1002/(SICI)1097-461X(1999)75:3<231::AID-QUA13>3.0.CO;2-A

By:

Garcia-Viloca, Mireia;
Kollman, Peter A.

Publication type:

Article

Indoles at interfaces: Calculations of electrostatic effects with density functional and molecular dynamics methods.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 197, doi. 10.1002/(SICI)1097-461X(1999)75:3<197::AID-QUA9>3.0.CO;2-8

By:

Woolf, Thomas B.;
Grossfield, Alan;
Pearson, John G.

Publication type:

Article

Mismatched base pairing in RNA crystal structures.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 275, doi. 10.1002/(SICI)1097-461X(1999)75:3<275::AID-QUA17>3.0.CO;2-J

By:

Pan, Baocheng;
Sundaralingam, Muttaiya

Publication type:

Article

Interconversion pathways of the protonated β-ionone Schiff base: An ab initio molecular dynamics study.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 141, doi. 10.1002/(SICI)1097-461X(1999)75:3<141::AID-QUA4>3.0.CO;2-9

By:

Terstegen, Frank;
Carter, Emily A.;
Buss, Volker

Publication type:

Article

N(7)-protonation induced conformational flipping in hypermodified nucleic acid bases N6-(N-threonylcarbonyl)adenine and its 2-methylthio- or N(6)-methyl- derivatives.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 223, doi. 10.1002/(SICI)1097-461X(1999)75:3<223::AID-QUA12>3.0.CO;2-E

By:

Sonavane, Uddhavesh B.;
Sonawane, Kailas D.;
Morin, Annie;
Grosjean, Henri;
Tewari, Ravindra

Publication type:

Article

Use of electron densities in comparative molecular field analysis (CoMFA): OH bond dissociation energies in phenols.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 187, doi. 10.1002/(SICI)1097-461X(1999)75:3<187::AID-QUA8>3.0.CO;2-C

By:

Vaz, Roy J.;
Edwards, Michael;
Shen, Jian;
Pearlstein, Robert;
Kominos, Dorothea

Publication type:

Article

Conformational dependence of molecular surface electrostatic potentials.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 267, doi. 10.1002/(SICI)1097-461X(1999)75:3<267::AID-QUA16>3.0.CO;2-N

By:

Murray, Jane S.;
Peralta-Inga, Zenaida;
Politzer, Peter

Publication type:

Article

Bibliography.

Published in:: International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 139, doi. 10.1002/(SICI)1097-461X(1999)75:3<139::AID-QUA3>3.0.CO;2-Q
Publication type:: Article

Quantum mechanical study of the hydride shift step in the xylose isomerase catalytic reaction with the fragment self-consistent field method.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 215, doi. 10.1002/(SICI)1097-461X(1999)75:3<215::AID-QUA11>3.0.CO;2-I

By:

Ferenczy, György G.;
Náray-Szabó, Gábor;
Várnai, Péter

Publication type:

Article

Erratum: Dielectric relaxation in proteins: Microscopic and macroscopic models.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 331, doi. 10.1002/(SICI)1097-461X(1999)75:3<331::AID-QUA22>3.0.CO;2-B

By:

Simonson, Thomas

Publication type:

Article

A large structural polarization by intermolecular forces: Ab initio theoretical investigation of the H3N···H2CN and H3N···B(CN)3 interactions.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 177, doi. 10.1002/(SICI)1097-461X(1999)75:3<177::AID-QUA7>3.0.CO;2-G

By:

Jagielska, Anna;
Moszynski, Robert;
Piela, Lucjan

Publication type:

Article

Conformational space annealing by parallel computations: Extensive conformational search of Met-enkephalin and of the 20-residue membrane-bound portion of melittin.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 255, doi. 10.1002/(SICI)1097-461X(1999)75:3<255::AID-QUA15>3.0.CO;2-V

By:

Lee, Jooyoung;
Scheraga, Harold A.

Publication type:

Article

Relating structure to function through the dominant slow modes of motion of DNA topoisomerase II.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 301, doi. 10.1002/(SICI)1097-461X(1999)75:3<301::AID-QUA19>3.0.CO;2-0

By:

Jernigan, R. L.;
Demirel, M. C.;
Bahar, I.

Publication type:

Article

Introduction: In Memory of Bernard Pullman (1919-1996).

Published in:: International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 137, doi. 10.1002/(SICI)1097-461X(1999)75:3<137::AID-QUA2>3.0.CO;2-Z
Publication type:: Article

Smart Monte Carlo simulation of a globular protein.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 207, doi. 10.1002/(SICI)1097-461X(1999)75:3<207::AID-QUA10>3.0.CO;2-M

By:

Kidera, Akinori

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 327, doi. 10.1002/(SICI)1097-461X(1999)75:3<327::AID-QUA21>3.0.CO;2-B
Publication type:: Article

De novo predictions of the quaternary structure of leucine zippers and other coiled coils.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 165, doi. 10.1002/(SICI)1097-461X(1999)75:3<165::AID-QUA6>3.0.CO;2-Q

By:

Skolnick, Jeffrey;
Kolinski, Andrzej;
Mohanty, Debasisa

Publication type:

Article

From the nonplanarity of the amino group to the structural nonrigidity of the molecule: A post-Hartree-Fock ab initio study of 2-aminoimidazole.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 245, doi. 10.1002/(SICI)1097-461X(1999)75:3<245::AID-QUA14>3.0.CO;2-0

By:

Hovorun, Dmytro M.;
Gorb, Leonid;
Leszczynski, Jerzy

Publication type:

Article

Ab initio determination of the structure of the active site of a metalloenzyme: Metal substitution in phosphotriesterase using density functional methods.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 289, doi. 10.1002/(SICI)1097-461X(1999)75:3<289::AID-QUA18>3.0.CO;2-9

By:

Kafafi, Sherif A.;
Krauss, Morris

Publication type:

Article

Bernard Pullman and Alberte Pullman.

Published in:: International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 135, doi. 10.1002/(SICI)1097-461X(1999)75:3<135::AID-QUA1>3.0.CO;2-7
Publication type:: Article

Computational analysis of variants of the operator binding domain of the bacteriophage λ repressor.

Published in:

International Journal of Quantum Chemistry, 1999, v. 75, n. 3, p. 313, doi. 10.1002/(SICI)1097-461X(1999)75:3<313::AID-QUA20>3.0.CO;2-L

By:

Kombo, David C.;
Ravishanker, G.;
Rackovsky, S.;
Beveridge, David L.

Publication type:

Article

Works matching IS 00207608 AND DT 1999 AND VI 75 AND IP 3

How experiments see fluctuations of native proteins: Perspective from an exact model.

Molecular dynamics simulations can reproduce the subtle differences in NADP and NHDP binding to isocitrate dehydrogenase.

Indoles at interfaces: Calculations of electrostatic effects with density functional and molecular dynamics methods.

Mismatched base pairing in RNA crystal structures.

Interconversion pathways of the protonated β-ionone Schiff base: An ab initio molecular dynamics study.

N(7)-protonation induced conformational flipping in hypermodified nucleic acid bases N<sup>6</sup>-(N-threonylcarbonyl)adenine and its 2-methylthio- or N(6)-methyl- derivatives.

Use of electron densities in comparative molecular field analysis (CoMFA): OH bond dissociation energies in phenols.

Conformational dependence of molecular surface electrostatic potentials.

Bibliography.

Quantum mechanical study of the hydride shift step in the xylose isomerase catalytic reaction with the fragment self-consistent field method.

Erratum: Dielectric relaxation in proteins: Microscopic and macroscopic models.

A large structural polarization by intermolecular forces: Ab initio theoretical investigation of the H<sub>3</sub>N···H<sub>2</sub>CN and H<sub>3</sub>N···B(CN)<sub>3</sub> interactions.

Conformational space annealing by parallel computations: Extensive conformational search of Met-enkephalin and of the 20-residue membrane-bound portion of melittin.

Relating structure to function through the dominant slow modes of motion of DNA topoisomerase II.

Introduction: In Memory of Bernard Pullman (1919-1996).

Smart Monte Carlo simulation of a globular protein.

List of participants.

De novo predictions of the quaternary structure of leucine zippers and other coiled coils.

From the nonplanarity of the amino group to the structural nonrigidity of the molecule: A post-Hartree-Fock ab initio study of 2-aminoimidazole.

Ab initio determination of the structure of the active site of a metalloenzyme: Metal substitution in phosphotriesterase using density functional methods.

Bernard Pullman and Alberte Pullman.

Computational analysis of variants of the operator binding domain of the bacteriophage λ repressor.