## Abstract Molecular dynamics (MD) simulations are extensively used in the study of the structures and functions of proteins. __Ab initio__ protein structure prediction is one of the most important subjects in computational biology, and many trials have been performed using MD simulation so far. S
New force field parameters for ureas derived by ab initio calculations
β Scribed by T. Strassner; M. Feigel
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 200 KB
- Volume
- 12
- Category
- Article
- ISSN
- 0263-7855
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## Abstract The pure quantum mechanics method, called Local SelfβConsistent Field (LSCF), that allows to optimize a wave function within the constraint that some predefined spinorbitals are kept frozen, is discussed. These spinorbitals can be of any shape, and their occupation numbers can be 0 or 1
The geometries and vibrational frequencies of 11 training molecules containing the ammonium ion moiety were calculated at the MP2r6-31qG U level of theory. Various torsional energy profiles were also calculated using this basis set. From those ab initio calculations, a molecular mechanics Ε½ . MM3 fo