Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 12

Results: 18

Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1965, doi. 10.1002/jcc.20738

By:

Gould, Ian R.;
Bettley, Hoda Abdel-Aal;
Bryce, Richard A.

Publication type:

Article

Peptide reagent design based on physical and chemical properties of amino acid residues.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2043, doi. 10.1002/jcc.20732

By:

Du, Qi-Shi;
Huang, Ri-Bo;
Wei, Yu-Tuo;
Wang, Cheng-Hua;
Chou, Kuo-Chen

Publication type:

Article

Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2067, doi. 10.1002/jcc.20724

By:

Imamura, Yutaka;
Otsuka, Takao;
Nakai, Hiromi

Publication type:

Article

Performance of the general amber force field in modeling aqueous POPC membrane bilayers.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2051

By:

Jójárt, Balázs;
Martinek, Tamás A.

Publication type:

Article

Joint neighbors approximation of macromolecular solvent accessible surface area.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1974, doi. 10.1002/jcc.20550

By:

Rychkov, Georgy;
Petukhov, Michael

Publication type:

Article

Fast evaluation of scaled opposite spin second-order Møller–Plesset correlation energies using auxiliary basis expansions and exploiting sparsity.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1953, doi. 10.1002/jcc.20590

By:

Jung, Yousung;
Shao, Yihan;
Head-Gordon, Martin

Publication type:

Article

A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1936, doi. 10.1002/jcc.20676

By:

Berente, Imre;
Czinki, Eszter;
Náray-szabó, Gábor

Publication type:

Article

Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indices.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1990

By:

González-Díaz, Humberto;
Pérez-castillo, Yunierkis;
Podda, Gianni;
Uriarte, Eugenio

Publication type:

Article

Speeding up parallel GROMACS on high-latency networks.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2075, doi. 10.1002/jcc.20703

By:

Kutzner, Carsten;
Van Der Spoel, David;
Fechner, Martin;
Lindahl, Erik;
Schmitt, Udo W.;
De Groot, Bert L.;
Grubmüller, Helmut

Publication type:

Article

NLOPredict: Visualization and data analysis software for nonlinear optics.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1996, doi. 10.1002/jcc.20706

By:

Moad, Andrew J.;
Moad, Charles W.;
Perry, John M.;
Wampler, Ronald D.;
Goeken, G. Scott;
Begue, Nathan J.;
Shen, Tian;
Heiland, Randy;
Simpson, Garth J.

Publication type:

Article

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2003, doi. 10.1002/jcc.20707

By:

Akama, Tomoko;
Kobayashi, Masato;
Nakai, Hiromi

Publication type:

Article

Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weights.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2013, doi. 10.1002/jcc.20718

By:

Bachler, Vinzenz

Publication type:

Article

Can a physics-based, all-atom potential find a protein's native structure among misfolded structures? I. Large scale AMBER benchmarking.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2059, doi. 10.1002/jcc.20720

By:

Wroblewska, Liliana;
Skolnick, Jeffrey

Publication type:

Article

New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixtures.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2020, doi. 10.1002/jcc.20721

By:

Nikitin, Alexei M.;
Lyubartsev, Alexander P.

Publication type:

Article

Coarse-graining: A procedure to generate equilibrated and relaxed models of amorphous polymers.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1929, doi. 10.1002/jcc.20723

By:

Curcó, David;
Alemán, Carlos

Publication type:

Article

Electron affinities of heavier phosphoryl and thiophosphoryl halides APX<sub>3</sub> (A = O, S and X = Br, I).

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2027, doi. 10.1002/jcc.20726

By:

Zeng, T.;
Jamshidi, Z.;
Mori, H.;
Miyoshi, E.;
Klobukowski, M.

Publication type:

Article

New parallel algorithm for MP2 energy gradient calculations.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 2034, doi. 10.1002/jcc.20731

By:

Ishimura, Kazuya;
Pulay, Peter;
Nagase, Shigeru

Publication type:

Article

Protein structure prediction aided by geometrical and probabilistic constraints.

Published in:

Journal of Computational Chemistry, 2007, v. 28, n. 12, p. 1943, doi. 10.1002/jcc.20736

By:

Porwal, Gaurav;
Jain, Swapnil;
Babu, S. Dhilly;
Singh, Deepak;
Nanavati, Hemant;
Noronha, Santosh

Publication type:

Article