Conformational Dynamics of Trialanine in Water: A Molecular Dynamics Study
β Scribed by Mu, Yuguang; Stock, Gerhard
- Book ID
- 127139639
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 128 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0022-3654
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Molecular dynamics simulations have been used to study the conformational fluctuations of the oligopeptide hormone vasopressin. Starting coordinates for these simulations were built upon the crystal structure of pressinoic acid, the cyclic ring moiety of vasopressin, recently determined by x-ray dif
We carried out NPT ensemble classical molecular dynamics simulation of water in solid, liquid and gaseous state. The simulations were performed for two density cases-normal (r ΒΌ 1 g/cm 3 ) and lowered density (r ΒΌ 0:25 g/cm 3 ), for several values of temperature. The calculated structural and dynami