Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 24

Results: 9

A simplified homology-model builder toward highly protein-like structures: An inspection of restraining potentials.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1927, doi. 10.1002/jcc.23024

By:

Kim, Tae-Rae;
Oh, Sangho;
Yang, Joshua SungWoo;
Lee, Sanghyuk;
Shin, Seokmin;
Lee, Jinhyuk

Publication type:

Article

Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1948, doi. 10.1002/jcc.23030

By:

Meliá, Conchín;
Ferrer, Silvia;
Moliner, Vicent;
Tuñón, Iñaki;
Bertrán, Juan

Publication type:

Article

Gas-phase reactions of SiH n+ ( n = 1,2) with NF3: A computational investigation on the detailed mechanistic aspects.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1918, doi. 10.1002/jcc.23023

By:

Antoniotti, Paola;
Bottizzo, Elena;
Borocci, Stefano;
Giordani, Maria;
Grandinetti, Felice

Publication type:

Article

Cover Image, Volume 33, Issue 24.

Published in:: Journal of Computational Chemistry, 2012, v. 33, n. 24, p. i, doi. 10.1002/jcc.22079
Publication type:: Article

Highly efficient and exact method for parallelization of grid-based algorithms and its implementation in DelPhi.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1960, doi. 10.1002/jcc.23033

By:

Li, Chuan;
Li, Lin;
Zhang, Jie;
Alexov, Emil

Publication type:

Article

Comment on the paper 'Extensive Theoretical Studies of a New Energetic Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)' by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1967, doi. 10.1002/jcc.23015

By:

Jorgensen, Kameron R.;
Wilson, Angela K.

Publication type:

Article

Inside Cover, Volume 33, Issue 24.

Published in:: Journal of Computational Chemistry, 2012, v. 33, n. 24, p. iii, doi. 10.1002/jcc.22080
Publication type:: Article

Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1907, doi. 10.1002/jcc.23021

By:

Horta, Bruno A. C.;
Lin, Zhixiong;
Huang, Wei;
Riniker, Sereina;
van Gunsteren, Wilfred F.;
Hünenberger, Philippe H.

Publication type:

Article

A quantum chemical calculation on Fe(CO)5 revealing the operation of the Dewar-Chatt-Duncanson model.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 24, p. 1936, doi. 10.1002/jcc.23029

By:

Bachler, Vinzenz

Publication type:

Article

Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 24

A simplified homology-model builder toward highly protein-like structures: An inspection of restraining potentials.

Computational study on hydrolysis of cefotaxime in gas phase and in aqueous solution.

Gas-phase reactions of SiH<sub> n</sub><sup>+</sup> ( n = 1,2) with NF<sub>3</sub>: A computational investigation on the detailed mechanistic aspects.

Cover Image, Volume 33, Issue 24.

Highly efficient and exact method for parallelization of grid-based algorithms and its implementation in DelPhi.

Comment on the paper 'Extensive Theoretical Studies of a New Energetic Material: Tetrazino-Tetrazine-Tetraoxide (TTTO)' by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang.

Inside Cover, Volume 33, Issue 24.

Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol.

A quantum chemical calculation on Fe(CO)<sub>5</sub> revealing the operation of the Dewar-Chatt-Duncanson model.