| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391856 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
Quantum mechanical calculations at the B3LYP/6-31+G(d,p) and MP2/6-31+G(d,p) levels have been used to determine the intrinsic conformational preferences of the N-acetyl-Nâ²-methylamide derivative of 1-aminocyclobutane-1-carboxylic acid. Furthermore, classical force-field parameters have been developed for this amino acid, their suitability being subsequently checked by performing molecular dynamics simulations.
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Authors
Jordi Casanovas, David Zanuy, Ruth Nussinov, Carlos Alemán,