Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 22

Results: 11

Influence of variation of a side chain on the folding equilibrium of a β-peptide: Limitations of one-step perturbation.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1899, doi. 10.1002/jcc.23331

By:

Lin, Zhixiong;
van Gunsteren, Wilfred F.

Publication type:

Article

Parallelization of a multiconfigurational perturbation theory.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1937, doi. 10.1002/jcc.23342

By:

Vancoillie, Steven;
Delcey, Mickaël G.;
Lindh, Roland;
Vysotskiy, Victor;
Malmqvist, Per‐Åke;
Veryazov, Valera

Publication type:

Article

Binding affinity of substituted ureido-benzenesulfonamide ligands to the carbonic anhydrase receptor: A theoretical study of enzyme inhibition.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1907, doi. 10.1002/jcc.23335

By:

Sahu, Chandan;
Sen, Kaushik;
Pakhira, Srimanta;
Mondal, Bhaskar;
Das, Abhijit K.

Publication type:

Article

A homology/ ab initio hybrid algorithm for sampling near-native protein conformations.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1925, doi. 10.1002/jcc.23339

By:

Dhingra, Priyanka;
Jayaram, Bhyravabhotla

Publication type:

Article

High-quality protein backbone reconstruction from alpha carbons using gaussian mixture models.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1881, doi. 10.1002/jcc.23330

By:

Moore, Benjamin L.;
Kelley, Lawrence A.;
Barber, James;
Murray, James W.;
MacDonald, James T.

Publication type:

Article

SIMPRE: A software package to calculate crystal field parameters, energy levels, and magnetic properties on mononuclear lanthanoid complexes based on charge distributions.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1961, doi. 10.1002/jcc.23341

By:

Baldoví, José J.;
Cardona‐Serra, Salvador;
Clemente‐Juan, Juan M.;
Coronado, Eugenio;
Gaita‐Ariño, Alejandro;
Palii, Andrew

Publication type:

Article

<sup>129</sup>Xe NMR chemical shift in Xe@C<sub>60</sub> calculated at experimental conditions: Essential role of the relativity, dynamics, and explicit solvent.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1890, doi. 10.1002/jcc.23334

By:

Standara, Stanislav;
Kulhánek, Petr;
Marek, Radek;
Straka, Michal

Publication type:

Article

Activation of C-H bond in methane by Pd atom from the bonding evolution theory perspective.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1917, doi. 10.1002/jcc.23345

By:

Nizovtsev, Anton S.

Publication type:

Article

Inside Cover, Volume 34, Issue 22.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 22, p. iii, doi. 10.1002/jcc.23389
Publication type:: Article

Continuous development of schemes for parallel computing of the electrostatics in biological systems: Implementation in DelPhi.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 22, p. 1949, doi. 10.1002/jcc.23340

By:

Li, Chuan;
Petukh, Marharyta;
Li, Lin;
Alexov, Emil

Publication type:

Article

Cover Image, Volume 34, Issue 22.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 22, p. i, doi. 10.1002/jcc.23388
Publication type:: Article