## Abstract A molecular mechanics parameter set for the nitroxyl spin‐label 3‐formyl‐2,2,5,5‐tetramethyl‐1‐oxypyrroline was developed by application of Gaussian94 at the HF/6‐31G(d) level suitable for use in molecular dynamics simulations. The parameter set was validated through molecular dynamics
Force field parameters for S-nitrosocysteine and molecular dynamics simulations of S-nitrosated thioredoxin
✍ Scribed by Sanghwa Han
- Book ID
- 116297575
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 361 KB
- Volume
- 377
- Category
- Article
- ISSN
- 0006-291X
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