Volume 33; Issue 13

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Molecular Simulation
Volume 33; Issue 13

Molecular Simulation

Volume 33; Issue 13

1

A molecular dynamics study of the pentacyclo-undecane (PCU) cage polypeptides of the type Ac-3Ala-Cage-3Ala-NHMe

Bisetty, K., Kruger, H. G., Perez, J. J.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 311 KB

english, 2007

2

DNA Nano-Gears

Mohammadzadegan, Reza, Sheikhi, Mohammad Hossein

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 572 KB

english, 2007

3

Triglyceride reference database: large scale storage of 3D triglyceride conformers and web-based analysis tools

Dimakopoulos, K. D., Papageorgiou, D. G., Demetropoulos, I. N.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 219 KB

english, 2007

4

Potential optimization for the calculation of shocked liquid nitromethane properties

Desbiens, N., Bourasseau, E., Maillet, J.-B.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 273 KB

english, 2007

5

Parameterization of Coulomb interaction in three-dimensional periodic systems

Tóth, G., Vrabecz, A.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 218 KB

english, 2007

6

Comparison of simple perturbation-theory estimates for the liquid–solid and the liquid–vapor interfacial free energies of Lennard-Jones systems

Valeriani, C., Wang, Z.-J., Frenkel, D.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 116 KB

english, 2007

7

Comparative modeling of the conformational stability of chymotrypsin inhibitor 2 protein mutants using amino acid sequence autocorrelation (AASA) and amino acid 3D autocorrelation (AA3DA) vectors and ensembles of Bayesian-regularized genetic neural networks

Fernández, Michael, Abreu, José Ignacio, Caballero, Julio, Garriga, Miguel, Fernández, Leyden

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 267 KB

english, 2007

8

Structural and vibrational properties of a calcium aluminosilicate glass: classical force-fields vs. first-principles

Ganster, P., Benoit, M., Delaye, J.-M., Kob, W.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 630 KB

english, 2007

9

Micro-phase separation and configuration of ABC triblock copolymer in ultra-thin film by Monte Carlo simulation

Xiao, X., Huang, Y., Liu, H., Hu, Y.

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 8.00 MB

english, 2007

10

Alternative scaling factor between Lennard-Jones and Exponential-6 potential energy functions

Lim, Teik-Cheng

Journal:

Molecular Simulation

Year:

2007

Language:

english

File:

PDF, 133 KB

english, 2007