Volume 34; Issue 3

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Molecular Simulation
Volume 34; Issue 3

Molecular Simulation

Volume 34; Issue 3

1

The phase diagram of the Lennard-Jones fluid using temperature dependent interaction parameters

Al-Matar, Ali Kh., Tobgy, Ahmed H., Suleiman, Ibrahim A.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 174 KB

english, 2008

2

Harvesting graphics power for MD simulations

van Meel, J.A., Arnold, A., Frenkel, D., Portegies Zwart, S.F., Belleman, R.G.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 244 KB

english, 2008

3

FT-IR, FT-Raman spectra and DFT vibrational analysis of 2-aminobiphenyl

Subramanian, M.K., Anbarasan, P.M., Ilangovan, V., Sundaraganesan, N.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 316 KB

english, 2008

4

Thermal and pressure-induced martensitic phase transformations in a Ni–Al alloy modelled by Sutton–Chen embedded atom method

Kazanc, S., Ozgen, S.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 948 KB

english, 2008

5

Refinement of comparative models of protein structure by using multicanonical molecular dynamics simulations

Ishitani, Ryuichiro, Terada, Tohru, Shimizu, Kentaro

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 1.16 MB

english, 2008

6

Predicting rheology of suspensions of spherical and non-spherical particles using dissipative particle dynamics (DPD): methodology and experimental validation

Chatterjee, Athonu, Wu, Lung-Ming

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 2.74 MB

english, 2008

7

Interaction between a twelve-residue segment of antifreeze protein type I, or its mutants, and water molecules

Nobekawa, Takashi, Taniguchi, Hiromi, Hagiwara, Yoshimichi

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 3.67 MB

english, 2008

8

Fragment replica-exchange method for efficient protein conformation sampling

Suzuki, M., Okuda, H.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 987 KB

english, 2008

9

Structure prediction and R115866 binding study of human CYP26A1: homology modelling, fold recognition, molecular docking and MD simulations

Ren, J.H., Xiong, X.Q., Sha, Y., Yan, M.C., Lin, B., Wang, J., Jing, Y.K., Zhao, D.M., Cheng, M.S.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 1.78 MB

english, 2008

10

Assessment of the convergence of molecular dynamics simulations of lipopolysaccharide membranes

Soares, T.A., Straatsma, T.P.

Journal:

Molecular Simulation

Year:

2008

Language:

english

File:

PDF, 703 KB

english, 2008