Indexing Metadata
Geometry Optimization and Stability of Hydrated Trialanine: FMO/EFP Study |
| DUBLIN | CORE | METADATA ITEM | METADATA FOR THIS DOCUMENT |
| 1 | Title | Title of Document | Geometry Optimization and Stability of Hydrated Trialanine: FMO/EFP Study |
| 2 | Creator | Author's name, affiliation, country | M. RAMEGOWDA
Research Centre, Post-Graduate Department of Physics, Government College (Autonomous), Mandya-571401, India |
| 3 | Subject | Dicipline(s) | Chemical Science |
| 3 | Subject | Keywords | FMO, EFP, RHF, MP2, Trialanine, cc-pVDZ |
| 4 | Description | Abstract | The fragment molecular orbital (FMO) method interfaced with effective fragment potentials (EFP), denoted by FMO/EFP, was developed and applied to polypeptides solvated in water. The structures of neutral and zwitterionic trialanine immersed in water layers of 3.0, 3.5, 4.0, 4.5 and 5.0 Å were investigated by performing FMO/EFP geometry optimizations at the RHF/cc-pVDZ level of theory. Using the optimized geometries, the relative stability of the hydrated zwitterionic and neutral structures is discussed structurally and in terms of energetics at the second-order Møller–Plesset theory (MP2)/cc-pVDZ level. |
| 5 | Publishers | Organizing agency, location | WWW Publications, India |
| 6 | Contributor | Sponsor(s) | - |
| 7 | Date | Date (YYYY-MM-DD) | - |
| 8 | Type | Status & genre | Peer-reviewed Article |
| 8 | Type | Type | |
| 9 | Formate | File Formate | PDF |
| 10 | Identifier | Uniform Resource Identifier | Click Here |
| 10 | Identifier | Digital Object Identifier | |
| 11 | Source | Journal/conference title; vol., no. (Year) | Chemical Science Transactions, Volume 2 , Number (3), (2013) |
| 12 | Lanuguage | English=en | en |
| 13 | Relation | Supp.files | |
| 14 | Coverage | | - |
| 15 | Copyright | Copyright and permissions | |
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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