The internal motion of benzene is studied in the gas phase at 30 and 300 K and in the liquid phase at 300 K by means of a molecular dynamics method based on a hybrid of quantum and molecular mechanical force fields. The fluctuations of bond lengths, bond angles and torsional angles are calculated an
Structure and internal motion of solvated beta-cyclodextrine: a molecular dynamics study
β Scribed by B Manunza; S Deiana; M Pintore; C Gessa
- Book ID
- 114142712
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 326 KB
- Volume
- 419
- Category
- Article
- ISSN
- 0166-1280
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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
## Abstract To investigate the relationship between structural change and the solvation effect, we estimated the solvation free energy or excess chemical potential (ECP) of a globular protein by the energy representation method for the protein structure obtained by a molecular dynamic simulation. A