Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 14

Results: 22

Structural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs).

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2958, doi. 10.1002/jcc.21871

By:

Ganesan, Narayan;
Bauer, Brad A.;
Lucas, Timothy R.;
Patel, Sandeep;
Taufer, Michela

Publication type:

Article

The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3005, doi. 10.1002/jcc.21882

By:

Borštnik, Urban;
Miller, Benjamin T.;
Brooks, Bernard R.;
Janežič, Dušanka

Publication type:

Article

Exact and efficient calculation of lagrange multipliers in biological polymers with constrained bond lengths and bond angles: Proteins and nucleic acids as example cases.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3039, doi. 10.1002/jcc.21885

By:

García-Risueño, Pablo;
Echenique, Pablo;
Alonso, J. L.

Publication type:

Article

Application of the thin-shell formulation to the numerical modeling of Stern layer in biomolecular electrostatics.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3105, doi. 10.1002/jcc.21896

By:

Manzin, Alessandra;
Bottauscio, Oriano;
Ansalone, Domenico Patrizio

Publication type:

Article

Glycan reader: Automated sugar identification and simulation preparation for carbohydrates and glycoproteins.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3135, doi. 10.1002/jcc.21886

By:

Jo, Sunhwan;
Song, Kevin C.;
Desaire, Heather;
MacKerell, Alexander D.;
Im, Wonpil

Publication type:

Article

Density functional study of neutral and anionic AlO <sub>n</sub> and ScO <sub>n</sub> with high oxygen content.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2974, doi. 10.1002/jcc.21878

By:

Gutsev, G. L.;
Weatherford, C. A.;
Pradhan, K.;
Jena, P.

Publication type:

Article

Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3092, doi. 10.1002/jcc.21893

By:

Yamada, Kenta;
Koyano, Yoshiyuki;
Okamoto, Takuya;
Asada, Toshio;
Koga, Nobuaki;
Nagaoka, Masataka

Publication type:

Article

Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2996, doi. 10.1002/jcc.21881

By:

Deshmukh, Milind M.;
Bartolotti, Libero J.;
Gadre, Shridhar R.

Publication type:

Article

Predicting the UV spectrum of polyoxometalates by TD-DFT.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2983, doi. 10.1002/jcc.21879

By:

Ravelli, Davide;
Dondi, Daniele;
Fagnoni, Maurizio;
Albini, Angelo;
Bagno, Alessandro

Publication type:

Article

Proton-coupled electron transfer of the phenoxyl/phenol couple: Effect of Hartree-Fock exchange on transition structures.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3081, doi. 10.1002/jcc.21892

By:

Inagaki, Taichi;
Yamamoto, Takeshi;
Kato, Shigeki

Publication type:

Article

Theoretical study on the molecular structures of X-, α-, and β-types of lithium phthalocyanine dimer.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3062, doi. 10.1002/jcc.21889

By:

Sumimoto, Michinori;
Kawashima, Yukio;
Yokogawa, Daisuke;
Hori, Kenji;
Fujimoto, Hitoshi

Publication type:

Article

Molecular basis of calcium binding by polyguluronate chains. Revising the egg-box model.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2988, doi. 10.1002/jcc.21880

By:

Plazinski, Wojciech

Publication type:

Article

Impact of different potentials on the structures and energies of clusters.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3075, doi. 10.1002/jcc.21891

By:

Ma, Zhinan;
Cai, Wensheng;
Shao, Xueguang

Publication type:

Article

Geometric measures of large biomolecules: Surface, volume, and pockets.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3023, doi. 10.1002/jcc.21884

By:

Mach, Paul;
Koehl, Patrice

Publication type:

Article

Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3129, doi. 10.1002/jcc.21877

By:

Baldes, Alexander;
Klopper, Wim;
Šimunek, Ján;
Noga, Jozef;
Weigend, Florian

Publication type:

Article

Reconsideration on hydrogen bond strengthening or cleavage of photoexcited coumarin 102 in aqueous solvent: A DFT/TDDFT study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3058, doi. 10.1002/jcc.21888

By:

Miao, Chuang;
Shi, Ying

Publication type:

Article

First-principles prediction on electronic and magnetic properties of hydrogenated AlN nanosheets.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3122, doi. 10.1002/jcc.21902

By:

Zhang, Chang-wen;
Zheng, Fu-bao

Publication type:

Article

Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 2949, doi. 10.1002/jcc.21865

By:

Chaudret, Robin;
Gresh, Nohad;
Parisel, Olivier;
Piquemal, Jean-Philip

Publication type:

Article

Comparison between self-guided langevin dynamics and molecular dynamics simulations for structure refinement of protein loop conformations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3014, doi. 10.1002/jcc.21883

By:

Olson, Mark A.;
Chaudhury, Sidhartha;
Lee, Michael S.

Publication type:

Article

Elucidation of the methyl transfer mechanism catalyzed by chalcone O-methyltransferase: A density functional study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3068, doi. 10.1002/jcc.21890

By:

Cui, Feng-Chao;
Pan, Xiao-Liang;
Liu, Wei;
Liu, Jing-Yao

Publication type:

Article

Specific interactions and binding free energies between thermolysin and dipeptides: Molecular simulations combined with Ab initio molecular orbital and classical vibrational analysis.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3047, doi. 10.1002/jcc.21887

By:

Dedachi, Kenichi;
Hirakawa, Tatsuya;
Fujita, Seiya;
Khan, Mahmud Tareq Hassan;
Sylte, Ingebrigt;
Kurita, Noriyuki

Publication type:

Article

Bond indices in solids: Extended analytical model.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 14, p. 3114, doi. 10.1002/jcc.21898

By:

Ponec, Robert

Publication type:

Article