## 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
Validating empirical force fields for molecular-level simulation of cellulose dissolution
β Scribed by Faranak Bazooyar; Frank A. Momany; Kim Bolton
- Book ID
- 116380100
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 844 KB
- Volume
- 984
- Category
- Article
- ISSN
- 2210-271X
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π SIMILAR VOLUMES
Parameters suitable for extending the AMBER force field for nucleic acids and proteins to open-shell derivatives of amino acid residues are Ε½ w x proposed and tested. Two new atom types radical carbon CE and hydrogen w x. directly bonded to it HE are introduced, whose parameters have been determined
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