Works matching IS 00207608 AND DT 1992 AND VI 42 AND IP 5

Results: 33

What does zeolitic water look like?: Modelization by molecular dynamics simulations.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1291, doi. 10.1002/qua.560420511

By:

Leherte, Laurence;
Andre, Jean-Marie;
Derouane, Eric G.;
Vercauteren, Daniel P.

Publication type:

Article

Fluorescence lifetime distribution of folded and unfolded proteins.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1479, doi. 10.1002/qua.560420522

By:

Gratton, E.;
Silva, N.;
Mei, G.;
Rosato, N.;
Savini, I.;
Finazzi-Agro, A.

Publication type:

Article

Toward designing molecular-electronics devices: A potential significance of highly mobile equilibrium interconversions.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1625, doi. 10.1002/qua.560420533

By:

Slanina, Zdeněk

Publication type:

Article

Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1115, doi. 10.1002/qua.560420504

By:

Pacchioni, Gianfranco;
Cogliandro, Giuseppe;
Bagus, Paul S.

Publication type:

Article

The electron-nucleus coupling: A breakthrough in the investigation of paramagnetic metalloproteins.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1383, doi. 10.1002/qua.560420515

By:

Banci, Lucia;
Bertini, Ivano;
Capozzi, Francesco;
Luchinat, Claudio

Publication type:

Article

Some approaches to the multiple-minima problem in the calculation of polypeptide and protein structures.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1529, doi. 10.1002/qua.560420526

By:

Scheraga, Harold A.

Publication type:

Article

Comments on the carbon cluster C60 and on its complexes with alkaline elements.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1185, doi. 10.1002/qua.560420508

By:

Corongiu, G.;
Clementi, E.

Publication type:

Article

Molecular mechanics study of the β-spiral conformations of the Phe4, Tyr4, and Trp4 analogs of elastomeric poly(Val1-Pro2-Gly3-Val4-Gly5).

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1439, doi. 10.1002/qua.560420519

By:

Luan, Chi-Hao;
Urry, Dan W.

Publication type:

Article

Electrostatic water models.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1237, doi. 10.1002/qua.560420510

By:

Hall, G. G.;
Smith, C. M.

Publication type:

Article

Cobalt spectroscopy and the structure of the active site of carbonic anhydrase.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1469, doi. 10.1002/qua.560420521

By:

Garmer, D. R.;
Krauss, M.

Publication type:

Article

A strategic plan for molecular electronics.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1615, doi. 10.1002/qua.560420532

By:

Aviram, Ari

Publication type:

Article

Theoretical study of the hydrogen chemisorption on a ZnO surface.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1101, doi. 10.1002/qua.560420503

By:

Nakatsuji, H.;
Fukunishi, Y.

Publication type:

Article

Ab initio force field for simulations of proteins and nucleic acids.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1353, doi. 10.1002/qua.560420514

By:

Aida, Misako;
Corongiu, Giorgina;
Clementi, Enrico

Publication type:

Article

A general algorithm for computing Voronoi volumes: Application to the hydrated crystal of myoglobin.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1515, doi. 10.1002/qua.560420525

By:

Procacci, Piero;
Scateni, Riccardo

Publication type:

Article

A molecular dynamics study of large-scale reversible aggregation of anisotropic particles.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1171, doi. 10.1002/qua.560420507

By:

Brugè, F.;
Martorana, V.;
Fornili, S. L.;
Palma-Vittorelli, M. B.

Publication type:

Article

Enthalpic and entropic contributions of water molecules to the functional T → R transition of human hemoglobin in solution.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1427, doi. 10.1002/qua.560420518

By:

Bulone, D.;
Palma-Vittorelli, M. B.;
Palma, M. U.

Publication type:

Article

Ab initio CI calculations on free-base porphin.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1563, doi. 10.1002/qua.560420529

By:

Yamamoto, Yuichi;
Noro, Takeshi;
Ohno, Kimio

Publication type:

Article

Polarizable continuum model of solvation for biopolymers.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1449, doi. 10.1002/qua.560420520

By:

Frecer, Vladimír;
Miertuš, Stanislav

Publication type:

Article

Electronic structure and nonlinear optical properties of push-pull conjugated molecules.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1595, doi. 10.1002/qua.560420531

By:

Meyers, F.;
Brédas, J. L.

Publication type:

Article

Ab initio study of K adsorption on a Ag(100) surface.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1091, doi. 10.1002/qua.560420502

By:

Gayen, Sanjukta;
Ermler, Walter C.

Publication type:

Article

Monte Carlo simulation of liquid hydroxylamine using ab initio intermolecular potential functions.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1339, doi. 10.1002/qua.560420513

By:

Michopoulos, Yanos;
Rode, Bernd M.

Publication type:

Article

Computational investigation of the role of hydration in nucleic acid structure and function.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1499, doi. 10.1002/qua.560420524

By:

Poltev, V. I.;
Teplukhin, A. V.;
Malenkov, G. G.

Publication type:

Article

A theoretical study of atomic oxygen chemisorption on the Ni(100) and Ni(111) surfaces.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1149, doi. 10.1002/qua.560420506

By:

Siegbahn, Per E. M.;
Wahlgren, Ulf

Publication type:

Article

Theoretical prediction of sequence-dependent DNA superstructures and their implications in recognition mechanisms with proteins.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1409, doi. 10.1002/qua.560420517

By:

Boffelli, D.;
De Santis, P.;
Palleschi, A.;
Scipioni, A.;
Savino, M.

Publication type:

Article

Studies of protein hydration in aqueous solution by high-resolution nuclear magnetic resonance spectroscopy.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1553, doi. 10.1002/qua.560420528

By:

Wüthrich, Kurt;
Otting, Gottfried

Publication type:

Article

Ab initio CPHF calculations of the static polarizability and second hyperpolarizability of small molecules: Comparisons between standard and moderately large basis sets augmented with diffuse functions.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1577, doi. 10.1002/qua.560420530

By:

Dory, M.;
Beudels, L.;
Fripiat, J. G.;
Delhalle, J.;
André, J. M.;
Dupuis, M.

Publication type:

Article

Masthead.

Published in:: International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. fmi, doi. 10.1002/qua.560420501
Publication type:: Article

Ab initio SCF molecular dynamics: Exploring the potential energy surface of small silicon clusters.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1327, doi. 10.1002/qua.560420512

By:

Maluendes, S. A.;
Dupuis, M.

Publication type:

Article

Inter- and intramolecular motions in proteins.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1491, doi. 10.1002/qua.560420523

By:

Parak, Fritz

Publication type:

Article

On the interaction of ions with a platinum metal surface.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1141, doi. 10.1002/qua.560420505

By:

Seitz-Beywl, J.;
Poxleitner, M.;
Probst, M. M.;
Heinzinger, K.

Publication type:

Article

Stochastic dynamic simulation of a protein.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1397, doi. 10.1002/qua.560420516

By:

Bhattacharya, D. K.;
Clementi, E.;
Xue, W.

Publication type:

Article

Computational studies on aspartic proteases. I. Active-site protonation and hydration in the substrate-free crystalline state.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1537, doi. 10.1002/qua.560420527

By:

Turi, László;
Náray-Szabó, Gábor

Publication type:

Article

Molecular dynamics simulation for liquid water using a polarizable and flexible potential.

Published in:

International Journal of Quantum Chemistry, 1992, v. 42, n. 5, p. 1209, doi. 10.1002/qua.560420509

By:

Corongiu, Giorgina

Publication type:

Article

Works matching IS 00207608 AND DT 1992 AND VI 42 AND IP 5

What does zeolitic water look like?: Modelization by molecular dynamics simulations.

Fluorescence lifetime distribution of folded and unfolded proteins.

Toward designing molecular-electronics devices: A potential significance of highly mobile equilibrium interconversions.

Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface.

The electron-nucleus coupling: A breakthrough in the investigation of paramagnetic metalloproteins.

Some approaches to the multiple-minima problem in the calculation of polypeptide and protein structures.

Comments on the carbon cluster C<sub>60</sub> and on its complexes with alkaline elements.

Molecular mechanics study of the β-spiral conformations of the Phe<sup>4</sup>, Tyr<sup>4</sup>, and Trp<sup>4</sup> analogs of elastomeric poly(Val<sup>1</sup>-Pro<sup>2</sup>-Gly<sup>3</sup>-Val<sup>4</sup>-Gly<sup>5</sup>).

Electrostatic water models.

Cobalt spectroscopy and the structure of the active site of carbonic anhydrase.

A strategic plan for molecular electronics.

Theoretical study of the hydrogen chemisorption on a ZnO surface.

Ab initio force field for simulations of proteins and nucleic acids.

A general algorithm for computing Voronoi volumes: Application to the hydrated crystal of myoglobin.

A molecular dynamics study of large-scale reversible aggregation of anisotropic particles.

Enthalpic and entropic contributions of water molecules to the functional T → R transition of human hemoglobin in solution.

Ab initio CI calculations on free-base porphin.

Polarizable continuum model of solvation for biopolymers.

Electronic structure and nonlinear optical properties of push-pull conjugated molecules.

Ab initio study of K adsorption on a Ag(100) surface.

Monte Carlo simulation of liquid hydroxylamine using ab initio intermolecular potential functions.

Computational investigation of the role of hydration in nucleic acid structure and function.

A theoretical study of atomic oxygen chemisorption on the Ni(100) and Ni(111) surfaces.

Theoretical prediction of sequence-dependent DNA superstructures and their implications in recognition mechanisms with proteins.

Studies of protein hydration in aqueous solution by high-resolution nuclear magnetic resonance spectroscopy.

Ab initio CPHF calculations of the static polarizability and second hyperpolarizability of small molecules: Comparisons between standard and moderately large basis sets augmented with diffuse functions.

Masthead.

Ab initio SCF molecular dynamics: Exploring the potential energy surface of small silicon clusters.

Inter- and intramolecular motions in proteins.

On the interaction of ions with a platinum metal surface.

Stochastic dynamic simulation of a protein.

Computational studies on aspartic proteases. I. Active-site protonation and hydration in the substrate-free crystalline state.

Molecular dynamics simulation for liquid water using a polarizable and flexible potential.