Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 4

Results: 21

An N log N approximation based on the natural organization of biomolecules for speeding up the computation of long range interactions.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 691, doi. 10.1002/jcc.21357

By:

ANANDAKRISHNAN, RAMU;
ONUFRIEV, ALEXEY V.

Publication type:

Article

Stability of the hydration layer of tropocollagen: A QM study.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 764, doi. 10.1002/jcc.21361

By:

PÁLFI, VILLŐ;
PERCZEL, ANDRÁs

Publication type:

Article

Graph-theoretical identification of dissociation pathways on free energy landscapes of biomolecular interaction.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 847, doi. 10.1002/jcc.21368

By:

LING WANG;
STUMM, BORIS;
HELMS, VOLKHARD

Publication type:

Article

Density functional theory study of the free and tetraprotonated spheroidal macrotricyclic ligands and the complexes with halide anions: F-, Cl-, Br-.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 871, doi. 10.1002/jcc.21352

By:

XIAOYAN ZHENG;
XUEYE WANG;
SHANFENG YI;
NUANQING WANG;
YUEMING PENG

Publication type:

Article

Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 665, doi. 10.1002/jcc.21354

By:

SCHLUND, SEBASTIAN;
JANKE, ELINE M. BASÍLIO;
WEISZ, KLAUS;
ENGELS, BERND

Publication type:

Article

Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: Development and application to the β2-adrenergic receptor.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 707, doi. 10.1002/jcc.21346

By:

VILAR, SANTIAGO;
KARPIAK, JOEL;
COSTANZI, STEFANO

Publication type:

Article

Identification of small molecule aggregators from large compound libraries by support vector machines.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 752, doi. 10.1002/jcc.21347

By:

HANBING RAO;
ZERONG LI;
XIANGYUAN LI;
XIAOHUA MA;
CHOONGYONG UNG;
HU LI;
XIANGHUI LIU;
YUZONG CHEN

Publication type:

Article

Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 791, doi. 10.1002/jcc.21362

By:

MURATA, KATSUMI;
NAGATA, NAOYA;
NAKANISHI, ISAO;
KITAURA, KAZUO

Publication type:

Article

Covalent hydration energies for purine analogs by quantum chemical methods.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 721, doi. 10.1002/jcc.21364

By:

WANG, SELINA C.;
BEAL, PETER A.;
TANTILLO, DEAN J.

Publication type:

Article

A fast method for large-scale De Novo peptide and miniprotein structure prediction.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 726, doi. 10.1002/jcc.21365

By:

MAUPETIT, JULIEN;
DERREUMAUX, PHILIPPE;
TUFFÉRY, PIERRE

Publication type:

Article

Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 797, doi. 10.1002/jcc.21372

By:

RASTELLI, GIULIO;
DEL RIO, ALBERTO;
DEGLIESPOSTI, GIANLUCA;
SGOBBA, MIRIAM

Publication type:

Article

How to obtain statistically converged MM/GBSA results.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 837, doi. 10.1002/jcc.21366

By:

GENHEDEN, SAMUEL;
RYDE, ULF

Publication type:

Article

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 778, doi. 10.1002/jcc.21363

By:

HUI LI;
FEDOROV, DMITRI G.;
NAGATA, TAKESHI;
KITAURA, KAZUO;
JENSEN, JAN H.;
GORDON, MARK S.

Publication type:

Article

Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 811, doi. 10.1002/jcc.21369

By:

TRUCHON, JEAN-FRANÇOIS;
NICHOLL'S, ANTHONY;
GRANT, J. ANDREW;
IFTIMIE, RADU I.;
ROUX, BENOÎT;
BAYLY, CHRISTOPHER I.

Publication type:

Article

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 855, doi. 10.1002/jcc.21370

By:

NOEL, YVES;
D'ARCO, PHILIPPE;
DEMICHELIS, RAFFAELLA;
ZICOVICH-WILSON, CLAUDIO M.;
DOVESI, ROBERTO

Publication type:

Article

Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activity.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 739, doi. 10.1002/jcc.21371

By:

TAWARI, NILESH R.;
DEGANI, MARIAM S.

Publication type:

Article

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 671, doi. 10.1002/jcc.21367

By:

VANOMMESLAEGHE, K.;
HATCHER, E.;
ACHARYA, C.;
KUNDU, S.;
ZHONG, S.;
SHIM, J.;
DARIAN, E.;
GUVENCH, O.;
LOPES, P.;
VOROBYOV, I.;
MACKERELL JR., A. D.

Publication type:

Article

Theoretical study on nonlinear optical properties of the Li+[calix[4]pyrrole]Li-dimer, trimer and its polymer with diffuse excess electrons.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 863, doi. 10.1002/jcc.21373

By:

GUANG TAO YU;
WEI CHEN;
FENG LONG GU;
AOKI, YURIKO

Publication type:

Article

Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 882, doi. 10.1002/jcc.21374

By:

SPECK PLANCHE, ALEJANDRO;
TULIUS SCOTTI, MARCUS;
DE PAULO EMERENCIANO, VICENTE;
GARCÍA LÓPEZ, AMÉRICA;
MOLINA PÉREZ, ENRIQUE;
URIARTE, EUGENIO

Publication type:

Article

Absorption and fluorescence emission spectroscopic characters of naphtho-homologated yy-DNA bases and effect of methanol solution and base pairing.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 4, p. 825, doi. 10.1002/jcc.21376

By:

LAIBIN ZHANG;
HUIFANG LI;
JILAI LI;
XIAOHUA CHEN;
YUXIANG BU

Publication type:

Article

Book review.

Published in:

2010

By:

SPRINGBORG, MICHAEL

Publication type:

Book Review

Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 4

An N log N approximation based on the natural organization of biomolecules for speeding up the computation of long range interactions.

Stability of the hydration layer of tropocollagen: A QM study.

Graph-theoretical identification of dissociation pathways on free energy landscapes of biomolecular interaction.

Density functional theory study of the free and tetraprotonated spheroidal macrotricyclic ligands and the complexes with halide anions: F<sup>-</sup>, Cl<sup>-</sup>, Br<sup>-</sup>.

Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?

Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: Development and application to the β<sub>2</sub>-adrenergic receptor.

Identification of small molecule aggregators from large compound libraries by support vector machines.

Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein.

Covalent hydration energies for purine analogs by quantum chemical methods.

A fast method for large-scale De Novo peptide and miniprotein structure prediction.

Fast and accurate predictions of binding free energies using MM-PBSA and MM-GBSA.

How to obtain statistically converged MM/GBSA results.

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation.

Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions.

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials.

Pharmacophore mapping and electronic feature analysis for a series of nitroaromatic compounds with antitubercular activity.

CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields.

Theoretical study on nonlinear optical properties of the Li<sup>+</sup>[calix[4]pyrrole]Li<sup>-</sup>dimer, trimer and its polymer with diffuse excess electrons.

Designing novel antitrypanosomal agents from a mixed graph-theoretical substructural approach.

Absorption and fluorescence emission spectroscopic characters of naphtho-homologated yy-DNA bases and effect of methanol solution and base pairing.

Book review.