Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 6

Results: 24

A new force field for simulating phosphatidylcholine bilayers.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1117, doi. 10.1002/jcc.21396

By:

POGER, DAVID;
VAN GUNSTEREN, WILFRED F.;
MARK, ALAN E.

Publication type:

Article

Theoretical and kinetic study of the H + C2H5CN reaction.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1126, doi. 10.1002/jcc.21397

By:

JINGYU SUN;
YIZHEN TANG;
HAO SUN;
XIUJUAN JIA;
XIUMEI PAN;
RONGSHUN WANG

Publication type:

Article

RNA secondary structure prediction using a self-consistent mean field approach.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1135, doi. 10.1002/jcc.21398

By:

KLEESIEK, JENS;
TORDA, ANDREW E.

Publication type:

Article

Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. I. The method

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1143, doi. 10.1002/jcc.21399

By:

KOZŁOWSKA, URSZULA;
LIWO, ADAM;
SCHERAGA, HAROLD A.

Publication type:

Article

Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1168, doi. 10.1002/jcc.21401

By:

JONO, RYOTA;
WATANABE, YUUSUKE;
SHIMIZU, KENTARO;
TERADA, TOHRU

Publication type:

Article

MVPACK: A package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1321, doi. 10.1002/jcc.21400

By:

BORRÁS-ALMENAR, J. J.;
CARDONA-SERRA, S.;
CLEMENTE-JUAN, J. M.;
CORONADO, E.;
PALII, A. V.;
TSUKERBLAT, B. S.

Publication type:

Article

Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. II. Results, comparison with statistical potentials, and implementation in the UNRES force field

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1154, doi. 10.1002/jcc.21402

By:

KOZŁOWSKA, URSZULA;
MAISURADZE, GIA G.;
LIWO, ADAM;
SCHERAGA, HAROLD A.

Publication type:

Article

Model studies of the optical rotation, and theoretical determination of its sign for β-pinene and trans-pinane.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1176, doi. 10.1002/jcc.21403

By:

BARANOWSKA, ANGELIKA;
ŁĄCZKOWSKI, KRZYSZTOF Z.;
SADLEJ, ANDRZEJ J.

Publication type:

Article

Intramolecular electronic communication in a dimethylaminoazobenzene–fullerene C60 dyad: An experimental and TD-DFT study.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1182, doi. 10.1002/jcc.21404

By:

KUMAR, K. SENTHIL;
PATNAIK, ARCHITA

Publication type:

Article

Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1195, doi. 10.1002/jcc.21405

By:

LIM, LEN HERALD V.;
PRIBIL, ANDREAS B.;
ELLMERER, ANDREAS E.;
RANDOLF, BERNHARD R.;
RODE, BERND M.

Publication type:

Article

An information-theoretic approach to the prediction of protein structural class.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1201, doi. 10.1002/jcc.21406

By:

XIAOQI ZHENG;
CHUN LI;
JUN WANG

Publication type:

Article

Restricted dead-end elimination: Protein redesign with a bounded number of residue mutations.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1207, doi. 10.1002/jcc.21407

By:

SAFI, MARIA;
LILIEN, RYAN H.

Publication type:

Article

Quantum mechanical studies on model α-pleated sheets.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1216, doi. 10.1002/jcc.21408

By:

HAO WU;
CANFIELD, ALANA;
ADHIKARI, JHASHANATH;
SHUANGHONG HUO

Publication type:

Article

Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1224, doi. 10.1002/jcc.21409

By:

BORRELLI, KENNETH W.;
COSSINS, BENJAMIN;
GUALLAR, VICTOR

Publication type:

Article

Barrier heights for H-atom abstraction by H&Odot;2 from n-butanol—A simple yet exacting test for model chemistries?

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1236, doi. 10.1002/jcc.21410

By:

BLACK, GRÁINNE;
SIMMIE, JOHN M.

Publication type:

Article

In silico prediction and screening of γ-secretase inhibitors by molecular descriptors and machine learning methods.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1249, doi. 10.1002/jcc.21411

By:

XUE-GANG YANG;
WEI LV;
YU-ZONG CHEN;
YING XUE

Publication type:

Article

Electronic structure and reactivity of guanylthiourea: A quantum chemical study.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1259, doi. 10.1002/jcc.21412

By:

MEHDI, AHMED;
ADANE, LEGESSE;
PATEL, DHILON S.;
BHARATAM, PRASAD V.

Publication type:

Article

Efficient nonbonded interactions for molecular dynamics on a graphics processing unit.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1268, doi. 10.1002/jcc.21413

By:

EASTMAN, PETER;
PANDE, VIJAY S.

Publication type:

Article

Computational design of protein–ligand binding: Modifying the specificity of asparaginyl-tRNA synthetase.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1273, doi. 10.1002/jcc.21414

By:

LOPES, ANNE;
AM BUSCH, MARCEL SCHMIDT;
SIMONSON, THOMAS

Publication type:

Article

Reconstruction of atomistic details from coarse-grained structures.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1333, doi. 10.1002/jcc.21415

By:

RZEPIELA, ANDRZEJ J.;
SCHÄFER, LARS V.;
GOGA, NICOLAE;
RISSELADA, H. JELGER;
DE VRIES, ALEX H.;
MARRINK, SIEWERT J.

Publication type:

Article

An optimum strategy for solution chemistry using semiempirical molecular orbital method: Importance of description of charge distribution.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1287, doi. 10.1002/jcc.21416

By:

TAKENAKA, NORIO;
KOYANO, YOSHIYUKI;
NAKAGAWA, YUKINORI;
NAGAOKA, MASATAKA

Publication type:

Article

Relaxed energetic maps of κ-carrabiose: A DFT study.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1312, doi. 10.1002/jcc.21497

By:

YOUSFI, N.;
SEKKAL-RAHAL, M.;
SAYEDE, A.;
SPRINGBORG, M.

Publication type:

Article

Journal of Computational Chemistry, Volume 31, Number 2, January 30, 2010.

Published in:: 2010
Publication type:: Correction Notice

How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules.

Published in:

Journal of Computational Chemistry, 2010, v. 31, n. 6, p. 1297, doi. 10.1002/jcc.21417

By:

MATTA, CHÉRIF F.

Publication type:

Article

Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 6

A new force field for simulating phosphatidylcholine bilayers.

Theoretical and kinetic study of the H + C<sub>2</sub>H<sub>5</sub>CN reaction.

RNA secondary structure prediction using a self-consistent mean field approach.

Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. I. The method

Multicanonical ab inito QM/MM molecular dynamics simulation of a peptide in an aqueous environment.

MVPACK: A package to calculate energy levels and magnetic properties of high nuclearity mixed valence clusters.

Model studies of the optical rotation, and theoretical determination of its sign for β-pinene and trans-pinane.

Intramolecular electronic communication in a dimethylaminoazobenzene–fullerene C<sub>60</sub> dyad: An experimental and TD-DFT study.

Temperature dependence of structure and dynamics of the hydrated Ca<sup>2+</sup> ion according to ab initio quantum mechanical charge field and classical molecular dynamics.

An information-theoretic approach to the prediction of protein structural class.

Restricted dead-end elimination: Protein redesign with a bounded number of residue mutations.

Quantum mechanical studies on model α-pleated sheets.

Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility.

Barrier heights for H-atom abstraction by H&Odot;<sub>2</sub> from n-butanol—A simple yet exacting test for model chemistries?

In silico prediction and screening of γ-secretase inhibitors by molecular descriptors and machine learning methods.

Electronic structure and reactivity of guanylthiourea: A quantum chemical study.

Efficient nonbonded interactions for molecular dynamics on a graphics processing unit.

Computational design of protein–ligand binding: Modifying the specificity of asparaginyl-tRNA synthetase.

Reconstruction of atomistic details from coarse-grained structures.

An optimum strategy for solution chemistry using semiempirical molecular orbital method: Importance of description of charge distribution.

Relaxed energetic maps of κ-carrabiose: A DFT study.

Journal of Computational Chemistry, Volume 31, Number 2, January 30, 2010.

How dependent are molecular and atomic properties on the electronic structure method? Comparison of Hartree-Fock, DFT, and MP2 on a biologically relevant set of molecules.