Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 7

Results: 11

(Ala)4-X-(Ala)4 as a model system for the optimization of the χ1 and χ2 amino acid side-chain dihedral empirical force field parameters.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 593, doi. 10.1002/jcc.23178

By:

Shim, Jihyun;
Zhu, Xiao;
Best, Robert B.;
MacKerell, Alexander D.

Publication type:

Article

Inside Cover, Volume 34, Issue 7.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 7, p. iii, doi. 10.1002/jcc.23261
Publication type:: Article

Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale born-oppenheimer direct dynamics.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 533, doi. 10.1002/jcc.23162

By:

Rybkin, Vladimir V.;
Simakov, Anton O.;
Bakken, Vebjørn;
Reine, Simen;
Kjærgaard, Thomas;
Helgaker, Trygve;
Uggerud, Einar

Publication type:

Article

PaDEL-DDPredictor: Open-source software for PD-PK-T prediction.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 604, doi. 10.1002/jcc.23173

By:

He, Yuye;
Liew, Chin Yee;
Sharma, Nitin;
Woo, Sze Kwang;
Chau, Yi Ting;
Yap, Chun Wei

Publication type:

Article

Cover Image, Volume 34, Issue 7.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 7, p. i, doi. 10.1002/jcc.23260
Publication type:: Article

Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 558, doi. 10.1002/jcc.23165

By:

Smith, Shelley A.;
Hand, Karen E.;
Love, Melissa L.;
Hill, Glake;
Magers, David H.

Publication type:

Article

Calculating standard reduction potentials of [4Fe-4S] proteins.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 576, doi. 10.1002/jcc.23169

By:

Perrin, Bradley Scott;
Niu, Shuqiang;
Ichiye, Toshiko

Publication type:

Article

An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 566, doi. 10.1002/jcc.23168

By:

Wang, Jia‐Nan;
Jin, Jun‐Ling;
Geng, Yun;
Sun, Shi‐Ling;
Xu, Hong‐Liang;
Lu, Ying‐Hua;
Su, Zhong‐Min

Publication type:

Article

Water PMF for predicting the properties of water molecules in protein binding site.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 583, doi. 10.1002/jcc.23170

By:

Zheng, Mingyue;
Li, Yanlian;
Xiong, Bing;
Jiang, Hualiang;
Shen, Jingkang

Publication type:

Article

Solvent-driven symmetry of self-assembled nanocrystal superlattices-A computational study.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 523, doi. 10.1002/jcc.23152

By:

Kaushik, Ananth P.;
Clancy, Paulette

Publication type:

Article

Rate coefficients of the CF3CHFCF3 + H → CF3CFCF3 + H2 reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 7, p. 545, doi. 10.1002/jcc.23163

By:

Ng, Maggie;
Mok, Daniel K. W.;
Lee, Edmond P. F.;
Dyke, John M.

Publication type:

Article

Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 7

(Ala)<sub>4</sub>-X-(Ala)<sub>4</sub> as a model system for the optimization of the χ<sub>1</sub> and χ<sub>2</sub> amino acid side-chain dihedral empirical force field parameters.

Inside Cover, Volume 34, Issue 7.

Insights into the dynamics of evaporation and proton migration in protonated water clusters from large-scale born-oppenheimer direct dynamics.

PaDEL-DDPredictor: Open-source software for PD-PK-T prediction.

Cover Image, Volume 34, Issue 7.

Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results?

Calculating standard reduction potentials of [4Fe-4S] proteins.

An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.

Water PMF for predicting the properties of water molecules in protein binding site.

Solvent-driven symmetry of self-assembled nanocrystal superlattices-A computational study.

Rate coefficients of the CF<sub>3</sub>CHFCF<sub>3</sub> + H → CF<sub>3</sub>CFCF<sub>3</sub> + H<sub>2</sub> reaction at different temperatures calculated by transition state theory with ab initio and DFT reaction paths.