Application of Kihara parameters in conventional molecular force fields
β Scribed by Teik-Cheng Lim
- Book ID
- 111707834
- Publisher
- Springer
- Year
- 2010
- Tongue
- English
- Weight
- 173 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0259-9791
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
are proposed and tested. Attention is primarily focused on dehydrophenylalanine and dehydroalanine containing peptides. The values of the parameters needed were obtained from experimental measurements available in the literature and from ad hoc quantum mechanical calculations. The selected values ha
## Abstract A molecular mechanics parameter set for the nitroxyl spinβlabel 3βformylβ2,2,5,5βtetramethylβ1βoxypyrroline was developed by application of Gaussian94 at the HF/6β31G(d) level suitable for use in molecular dynamics simulations. The parameter set was validated through molecular dynamics