Works in Molecular Simulation, 2011, Vol 37, Issue 11

Results: 8

Computational entropy estimation of linear polyether-modified surfaces and correlation with protein resistant properties of such surfaces.

Published in:

Molecular Simulation, 2011, v. 37, n. 11, p. 899, doi. 10.1080/08927022.2011.566606

By:

Weber, Marcus;
Bujotzek, Alexander;
Andrae, Karsten;
Weinhart, Marie;
Haag, Rainer

Publication type:

Article

Adsorption of phenol and aniline on natural and organically modified montmorillonite: experiment and molecular modelling.

Published in:

Molecular Simulation, 2011, v. 37, n. 11, p. 964, doi. 10.1080/08927022.2011.582106

By:

Praus, Petr;
Veteska, Marek;
Pospisil, Miroslav

Publication type:

Article

Influence of the protonation, deprotonation and transition metal ions on the fluorescence of 8-hydroxyquinoline: a computational study.

Published in:

Molecular Simulation, 2011, v. 37, n. 11, p. 940, doi. 10.1080/08927022.2011.578137

By:

Elroby, Shabaan A. K.;
El-Shishtawy, Reda M.;
Makki, M. S. I.

Publication type:

Article

Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method.

Published in:

Molecular Simulation, 2011, v. 37, n. 11, p. 953, doi. 10.1080/08927022.2011.582105

By:

Mishra, Deepti;
Pal, Sourav;
Krishnamurty, Sailaja

Publication type:

Article

Excited state intramolecular proton transfer in 3-hydroxychromone: a DFT-based computational study.

Published in:

Molecular Simulation, 2011, v. 37, n. 11, p. 914, doi. 10.1080/08927022.2011.577073

By:

Ash, Sankarlal;
De, Sankar Prasad;
Beg, Hasibul;
Misra, Ajay

Publication type:

Article

Treat Alzheimer's disease by traditional Chinese medicine?

Published in:

Molecular Simulation, 2011, v. 37, n. 11, p. 923, doi. 10.1080/08927022.2011.577074

By:

Sun, Mao-Feng;
Chang, Tung-Ti;
Chen, Kuan-Chung;
Yang, Shun-Chieh;
Chang, Kai-Wei;
Tsai, Tsung-Ying;
Chen, Hsin-Yi;
Tsai, Fuu-Jen;
Lin, Jaung-Geng;
Chen, Calvin Yu-Chian

Publication type:

Article

Dynamical behaviour of the human β1-adrenoceptor under agonist binding.

Published in:

Molecular Simulation, 2011, v. 37, n. 11, p. 907, doi. 10.1080/08927022.2011.572167

By:

Hoelz, Lucas V. B.;
Bernardi, Rafael C.;
Horta, Bruno A. C.;
Araujo, Jocley Q.;
Albuquerque, Magaly G.;
da Silva, Joaquim F. M.;
Pascutti, Pedro G.;
de Alencastro, Ricardo B.

Publication type:

Article

A Monte Carlo scheme based on mid-density in a hysteresis loop to determine equilibrium phase transition.

Published in:

Molecular Simulation, 2011, v. 37, n. 11, p. 932, doi. 10.1080/08927022.2011.578135

By:

Liu, Zhongjun;
Herrera, L.;
Nguyen, Van T.;
Do, D. D.;
Nicholson, D.

Publication type:

Article