Determination of potential parameters for amino acid zwitterions

Oh Young Kwon, Su Yeon Kim, Kyoung Tai No, Young Kee Kang, Mu Shik Jhon, Harold A. Scheraga

Research output: Contribution to journalArticle

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Abstract

An empirical potential energy function for description of the interactions between amino acid zwitterions has been developed. Potential energy surfaces of molecular ion pairs, methylammonium ion-acetate ion, glycine zwitterion-methyl ammonium ion, and glycine zwitterion-acetate ion, were obtained with 6-31G** ab initio molecular orbital calculations. The point charges of the ions were obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method, the coefficients of the attractive part of the nonbonded potential were calculated from charge-dependent effective atomic polarizabilities, and the coefficients of the repulsive part of the nonbonded potential were obtained from the equilibrium conditions of molecules in molecular crystals and by reproducing the lattice energies of amino acid molecular crystals. The hydrogen-bond model proposed by No et al. was introduced, and the potential parameters of the model were determined in order that the potential energy function could reproduce both the ab initio potential energy surfaces and the experimental structures of some amino acid molecular crystals. The minimum-energy crystal structures obtained through crystal packing computations with the empirical potential energy function agreed well with X-ray crystal structures.

Original languageEnglish
Pages (from-to)17670-17677
Number of pages8
JournalJournal of physical chemistry
Volume100
Issue number44
DOIs
Publication statusPublished - 1996 Oct 31

Fingerprint

zwitterions
amino acids
Amino acids
Potential energy functions
Molecular crystals
potential energy
Ions
Amino Acids
Potential energy surfaces
glycine
ions
Glycine
crystals
acetates
Acetates
Crystal structure
Orbital calculations
Electronegativity
lattice energy
crystal structure

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Kwon, O. Y., Kim, S. Y., No, K. T., Kang, Y. K., Jhon, M. S., & Scheraga, H. A. (1996). Determination of potential parameters for amino acid zwitterions. Journal of physical chemistry, 100(44), 17670-17677. https://doi.org/10.1021/jp961180v
Kwon, Oh Young ; Kim, Su Yeon ; No, Kyoung Tai ; Kang, Young Kee ; Jhon, Mu Shik ; Scheraga, Harold A. / Determination of potential parameters for amino acid zwitterions. In: Journal of physical chemistry. 1996 ; Vol. 100, No. 44. pp. 17670-17677.
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Kwon, OY, Kim, SY, No, KT, Kang, YK, Jhon, MS & Scheraga, HA 1996, 'Determination of potential parameters for amino acid zwitterions', Journal of physical chemistry, vol. 100, no. 44, pp. 17670-17677. https://doi.org/10.1021/jp961180v

Determination of potential parameters for amino acid zwitterions. / Kwon, Oh Young; Kim, Su Yeon; No, Kyoung Tai; Kang, Young Kee; Jhon, Mu Shik; Scheraga, Harold A.

In: Journal of physical chemistry, Vol. 100, No. 44, 31.10.1996, p. 17670-17677.

Research output: Contribution to journalArticle

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T1 - Determination of potential parameters for amino acid zwitterions

AU - Kwon, Oh Young

AU - Kim, Su Yeon

AU - No, Kyoung Tai

AU - Kang, Young Kee

AU - Jhon, Mu Shik

AU - Scheraga, Harold A.

PY - 1996/10/31

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N2 - An empirical potential energy function for description of the interactions between amino acid zwitterions has been developed. Potential energy surfaces of molecular ion pairs, methylammonium ion-acetate ion, glycine zwitterion-methyl ammonium ion, and glycine zwitterion-acetate ion, were obtained with 6-31G** ab initio molecular orbital calculations. The point charges of the ions were obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method, the coefficients of the attractive part of the nonbonded potential were calculated from charge-dependent effective atomic polarizabilities, and the coefficients of the repulsive part of the nonbonded potential were obtained from the equilibrium conditions of molecules in molecular crystals and by reproducing the lattice energies of amino acid molecular crystals. The hydrogen-bond model proposed by No et al. was introduced, and the potential parameters of the model were determined in order that the potential energy function could reproduce both the ab initio potential energy surfaces and the experimental structures of some amino acid molecular crystals. The minimum-energy crystal structures obtained through crystal packing computations with the empirical potential energy function agreed well with X-ray crystal structures.

AB - An empirical potential energy function for description of the interactions between amino acid zwitterions has been developed. Potential energy surfaces of molecular ion pairs, methylammonium ion-acetate ion, glycine zwitterion-methyl ammonium ion, and glycine zwitterion-acetate ion, were obtained with 6-31G** ab initio molecular orbital calculations. The point charges of the ions were obtained with the modified partial equalization of orbital electronegativity (M-PEOE) method, the coefficients of the attractive part of the nonbonded potential were calculated from charge-dependent effective atomic polarizabilities, and the coefficients of the repulsive part of the nonbonded potential were obtained from the equilibrium conditions of molecules in molecular crystals and by reproducing the lattice energies of amino acid molecular crystals. The hydrogen-bond model proposed by No et al. was introduced, and the potential parameters of the model were determined in order that the potential energy function could reproduce both the ab initio potential energy surfaces and the experimental structures of some amino acid molecular crystals. The minimum-energy crystal structures obtained through crystal packing computations with the empirical potential energy function agreed well with X-ray crystal structures.

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