Hydrolysis of nerve agents by model nucleophiles: A computational study
β Scribed by Jeremy M. Beck; Christopher M. Hadad
- Book ID
- 113517688
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 190 KB
- Volume
- 175
- Category
- Article
- ISSN
- 0009-2797
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The second step in the enzymeβcatalyzed hydrolysis of phosphate esters by ribonuclease A (RNase A) was studied using an __ab initio__ quantumβbased model of the active site including constrained parts of three critical residues, Hisβ12, Hisβ119, and Lysβ41, and a small substrate. The co
A theoretical model based on the cluster theory was developed and used to simulate the dynamics of complex systems, composed of a number of interacting agents-clusters, with different sizes M. The case of systems formed by a constant total number of agents in metastable (partial) equilibrium was con