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Non-empirical Pair Potentials for the Interaction Between Amino Acids

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Structure and Dynamics of Nucleic Acids, Proteins, and Membranes

Abstract

A pair potential describing the potential hypersurface between interacting aliphatic amino acids (without sulphur) is presented. This pair potential has been derived entirely from ab initio calculations at the Hartree-Fock level. Almost two thousand SCF calculations have been performed and used as input for a nonlinear least-squares fitting in order to obtain the parameters for the atom-atom analytical pair potential.

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Author information

Authors and Affiliations

  1. Data Systems Division, Dept. 48B/MS 428, IBM Corporation, Neighborhood Road, Kingston, New York, 12401, USA

    J. A. Sordo, M. Probst, Steven Chin, G. Corongiu & Enrico Clementi

  2. Departamento de Quimica Fisica, Universidad de Oviedo, Oviedo, Principado de Asturias, Spain

    J. A. Sordo

  3. Institute of Inorganic and Analytical Chemistry, University of Innsbruck, A-6020, Innsbruck, Austria

    M. Probst

Authors
  1. J. A. Sordo
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  2. M. Probst
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  3. Steven Chin
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  4. G. Corongiu
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  5. Enrico Clementi
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Editor information

Editors and Affiliations

  1. International Business Machines Corporation, Kingston, New York, USA

    Enrico Clementi  & Steven Chin  & 

  2. IBM Corporation, Kingston, New York, USA

    Enrico Clementi  & Steven Chin  & 

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© 1986 Plenum Press, New York

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Sordo, J.A., Probst, M., Chin, S., Corongiu, G., Clementi, E. (1986). Non-empirical Pair Potentials for the Interaction Between Amino Acids. In: Clementi, E., Chin, S. (eds) Structure and Dynamics of Nucleic Acids, Proteins, and Membranes. Springer, Boston, MA. https://doi.org/10.1007/978-1-4684-5308-9_7

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  • DOI: https://doi.org/10.1007/978-1-4684-5308-9_7

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4684-5310-2

  • Online ISBN: 978-1-4684-5308-9

  • eBook Packages: Springer Book Archive

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