Determination of proton transfer energies and lattice energies of several amino acid zwitterions

Kyoung Tai No, Kwang Kwi Cho, Oh Young Kwon, Mu Shik Jhon, Harold A. Scheraga

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The gas-phase proton transfer energies of several amino acids, Gly, Ala, Val, Ser, Thr, Cys, δ-His, ∈-His, and 4-OH-Pro were calculated with ab initio 6-31G** optimized geometries. For accurate descriptions of electrostatic interaction energies and the transferability of point charges from one molecule to another, a method for calculating empirical point charges, the Mulliken-Population-Constrained-Potential-Derived (MPCPD) method is proposed. The MPCPD point charges accurately reproduce ab initio electrostatic potentials and have good transferability. Lattice energies of molecular crystals of amino acids in the zwitterionic form were calculated from the proton transfer energies and heats of sublimation data. The interaction energies other than electrostatic energy which contribute to the lattice energies were also estimated using the electrostatic energies calculated from several point-charge sets.

Original languageEnglish
Pages (from-to)10742-10749
Number of pages8
JournalJournal of Physical Chemistry
Volume98
Issue number42
DOIs
Publication statusPublished - 1994 Jan 1

Fingerprint

lattice energy
zwitterions
Proton transfer
amino acids
Amino acids
Electrostatics
energy transfer
electrostatics
Amino Acids
protons
Molecular crystals
Sublimation
Coulomb interactions
Crystal lattices
energy
Gases
sublimation
Molecules
Geometry
heat transfer

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

No, Kyoung Tai ; Cho, Kwang Kwi ; Kwon, Oh Young ; Jhon, Mu Shik ; Scheraga, Harold A. / Determination of proton transfer energies and lattice energies of several amino acid zwitterions. In: Journal of Physical Chemistry. 1994 ; Vol. 98, No. 42. pp. 10742-10749.
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Determination of proton transfer energies and lattice energies of several amino acid zwitterions. / No, Kyoung Tai; Cho, Kwang Kwi; Kwon, Oh Young; Jhon, Mu Shik; Scheraga, Harold A.

In: Journal of Physical Chemistry, Vol. 98, No. 42, 01.01.1994, p. 10742-10749.

Research output: Contribution to journalArticle

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T1 - Determination of proton transfer energies and lattice energies of several amino acid zwitterions

AU - No, Kyoung Tai

AU - Cho, Kwang Kwi

AU - Kwon, Oh Young

AU - Jhon, Mu Shik

AU - Scheraga, Harold A.

PY - 1994/1/1

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AB - The gas-phase proton transfer energies of several amino acids, Gly, Ala, Val, Ser, Thr, Cys, δ-His, ∈-His, and 4-OH-Pro were calculated with ab initio 6-31G** optimized geometries. For accurate descriptions of electrostatic interaction energies and the transferability of point charges from one molecule to another, a method for calculating empirical point charges, the Mulliken-Population-Constrained-Potential-Derived (MPCPD) method is proposed. The MPCPD point charges accurately reproduce ab initio electrostatic potentials and have good transferability. Lattice energies of molecular crystals of amino acids in the zwitterionic form were calculated from the proton transfer energies and heats of sublimation data. The interaction energies other than electrostatic energy which contribute to the lattice energies were also estimated using the electrostatic energies calculated from several point-charge sets.

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