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 language | English |
|---|---|
| Pages (from-to) | 10742-10749 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry |
| Volume | 98 |
| Issue number | 42 |
| DOIs | |
| Publication status | Published - 1994 Jan 1 |
Fingerprint
All Science Journal Classification (ASJC) codes
- Engineering(all)
- Physical and Theoretical Chemistry
Cite this
}
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 journal › Article
TY - JOUR
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
Y1 - 1994/1/1
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=33751158279&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33751158279&partnerID=8YFLogxK
U2 - 10.1021/j100093a012
DO - 10.1021/j100093a012
M3 - Article
VL - 98
SP - 10742
EP - 10749
JO - Journal of Physical Chemistry
JF - Journal of Physical Chemistry
SN - 0022-3654
IS - 42
ER -