Works matching IS 01928651 AND DT 2005 AND VI 26 AND IP 15

Results: 12

A new set of molecular mechanics parameters for hydroxyproline and its use in molecular dynamics simulations of collagen-like peptides.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1612, doi. 10.1002/jcc.20301

By:

Sanghyun Park;
Radmer, Randall J.;
Klein, Teri E.;
Pande, Vijay S.

Publication type:

Article

Application of torsion angle molecular dynamics for efficient sampling of protein conformations.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1565, doi. 10.1002/jcc.20293

By:

Jianhan Chen;
Wonpil Im;
Brooks III, Charles L.

Publication type:

Article

Calculation of rotational partition functions by an efficient Monte Carlo importance sampling technique.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1579, doi. 10.1002/jcc.20298

By:

Tafipolsky, M.;
Schmid, R.

Publication type:

Article

A density functional study of propylene glycol conversion to propanal and propanone of various acid-catalyzed reaction models: A water-addition effect.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1592, doi. 10.1002/jcc.20295

By:

Rungnim, Chompoonut;
Ruangpornvisuti, Vithaya

Publication type:

Article

Effect of the axial cysteine ligand on the electronic structure and reactivity of high-valent iron(IV) oxo-porphyrins (Compound I): A theoretical study.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1600, doi. 10.1002/jcc.20302

By:

Yoong-Kee Choe;
Nagase, Shigeru

Publication type:

Article

Force field validation for nucleic acid simulations: Comparing energies and dynamics of a DNA dodecamer.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1617, doi. 10.1002/jcc.20300

By:

Jha, Shantenu;
Coveney, Peter V.;
Laughton, Charles A.

Publication type:

Article

Theoretical studies on nonlinear optical properties of formaldehyde oligomers by ab initio and density functional theory methods.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1543, doi. 10.1002/jcc.20294

By:

Hui-Yin Wu;
Chaudhari, Ajay;
Shyi-Long Lee

Publication type:

Article

Lattice models of peptide aggregation: Evaluation of conformational search algorithms.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1638, doi. 10.1002/jcc.20306

By:

Oakley, Mark T.;
Garibaldi, Jonathan M.;
Hirst, Jonathan D.

Publication type:

Article

Systematic sparse matrix error control for linear scaling electronic structure calculations.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1628, doi. 10.1002/jcc.20315

By:

Rubensson, Emanuel H.;
Sałek, Paweł

Publication type:

Article

Comment on “Using quaternions to calculate RMSD” [J. Comp. Chem. 25, 1849 (2004)].

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1660, doi. 10.1002/jcc.20296

By:

Kneller, G. R.

Publication type:

Article

Framework-based design of a new all-purpose molecular simulation application: The Adun simulator.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1647, doi. 10.1002/jcc.20312

By:

Johnston, Michael A.;
Galván, Ignacio Fdez.;
Villà-Freixa, Jordi

Publication type:

Article

Rotational superposition and least squares: The SVD and quaternions approaches yield identical results. Reply to the preceding comment by G. Kneller.

Published in:

Journal of Computational Chemistry, 2005, v. 26, n. 15, p. 1663, doi. 10.1002/jcc.20316

By:

Coutsias, Evangelos A.;
Chaok Seok;
Dill, Ken A.

Publication type:

Article