Using a recently developed statistical mechanics methodology, the solution structures and populations of the cyclic pentapeptide cyclo(D-Pro 1 -Ala 2 -Ala 3 -Ala 4 -Ala 5 ) in DMSO are obtained ab initio, i.e., without using experimental restraints. An important ingredient of this methodology is a n
Role of twisting and sliding on the solvation of a stacked cytosine dimer: an ab initio study
β Scribed by R. Amutha; V. Subramanian; B. U. Nair
- Publisher
- Springer
- Year
- 2002
- Tongue
- English
- Weight
- 176 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract We applied the ONIOMβmolecular dynamics (MD) method to cytosine deaminase to examine the environmental effects of the amino acid residues in the pocket of the active site on the substrate taking account of their thermal motion. The __ab initio__ ONIOMβMD simulations show that the substr
## Abstract Quantum mechanical computations on the potential energy surface of the system CO + O at an SCFβMO __ab initio__ level are presented and discussed. The calculations are performed on a minimal basis set of atomic functions. Comparison with results obtained with extended basis sets are als