Molecular dynamics simulation of the proline conformational equilibrium and dynamics in antamanide using the GROMOS force field
β Scribed by Brunne, R. M.; van Gunsteren, W. F.; Brueschweiler, R.; Ernst, R. R.
- Book ID
- 127061531
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 563 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0002-7863
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Biomolecular force fields for use in molecular dynamics (MD) simulations of proteins, DNA, or membranes are generally parametrized against ab initio quantum-chemical and experimental data for small molecules. The application of a force field in a simulation of a biomolecular system, such as a protei
Molecular dynamics simulations have been carried out on the cyclopentane molecule using a diagonal force field and the results compared with both experiment and a recent study which used the MM3 force field [W. Cui, F. Li, and N. L. Allinger, I. Am. Chem. Sac., 115,2943 (199311. The current simulati