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Identification of the intrinsic conformational properties of 1-aminocyclobutane-1-carboxylic acid

  1. Author:
    Casanovas, J.
    Zanuy, D.
    Nussinov, R.
    Aleman, C.

  2. Author Address

    Univ Politecn Catalunya, Dept Engn Quim, ETS Engn Ind, E-08028 Barcelona, Spain. Univ Lleida, Dept Quim, Escola Politecn Super, E-25001 Lleida, Spain. SAIC Frederick Inc, Basic Res Program, Ctr Canc Res, Nanobiol Program, Frederick, MD 21702 USA. Tel Aviv Univ, Sch Med, Dept Human Genet, IL-69978 Tel Aviv, Israel.;Casanovas, J, Univ Politecn Catalunya, Dept Engn Quim, ETS Engn Ind, Diagonal 647, E-08028 Barcelona, Spain.;jcasanovas@quimica.udl.es carlos.aleman@upc.edu
    1. Year: 2006
    2. Date: Oct
  2. Journal: Chemical Physics Letters
    1. 429
    2. 4-6
    3. Pages: 558-562
  4. Type of Article: Article
  5. ISSN: 0009-2614
  1. Abstract:

    We have used quantum mechanical calculations at the B3LYP/6-31+G(d,p) and MP2/6-31+G(d,p) levels to determine the conformational preferences of the N-acetyl-N-methylamide derivative of I-aminocyclobutane-l-carboxylic acid in the gas-phase and water solution. Results indicate that the backbone flexibility of this amino acid is restricted by the cyclic nature of the side chain, the relative stability of the different minimum energy conformations being almost independent of the environment. Furthermore, a set of force-field parameters for classical molecular dynamics simulations was developed for the investigated amino acid. Simulations in different environments were performed to demonstrate the reliability of such parameters. (c) 2006 Elsevier B.V. All rights reserved.

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External Sources

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  2. DOI: 10.1016/j.cplett.2006.08.062
  3. View record in Web of Science®
  4. WOS: 000241097900041

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