Determination of nonbonded potential parameters for peptides

Kyoung Tai No, Oh Young Kwon, Su Yeon Kim, Kwang Hwi Cho, Chang No Yoon, Young Kee Kang, Kenneth D. Gibson, Mu Shik Jhon, Harold A. Scheraga

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


The repulsive Lennard-Jones nonbonded parameters for the conformational study of neutral peptide molecules are developed. This repulsive nonbonded potential energy is consistent with the electrostatic interaction energy calculated with modified-PEOE charges, the attractive Lennard-Jones nonbonded potential energy, and the hydrogen-bond potential energy, which were developed previously. Both equilibrium conditions of molecules in molecular crystals and lattice energies of molecular crystals were used as constraints during the determination of the repulsive nonbonded potential parameters. The reliability of the optimized parameters was tested by crystal packing studies. The crystals used as constraints are paraffins, conjugated ring compounds, sulfur-containing hydrocarbons, carboxylic acids, and amides. The calculated properties of the molecular crystals, lattice energies and lattice cell parameters, agree well with experimental values. A complete set of intermolecular potential functions for neutral peptides was prepared in a self-consistent manner.

Original languageEnglish
Pages (from-to)13019-13027
Number of pages9
JournalJournal of physical chemistry
Issue number34
Publication statusPublished - 1995

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry


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