The Effect of Solvation on the Mean Excitation Energy of Glycine

Kestutis Aidas; Jacob Kongsted; John R. Sabin; Jens Oddershede; Kurt Valentin Mikkelsen; Stephan P. A. Sauer

doi:10.1021/jz900100d

The Effect of Solvation on the Mean Excitation Energy of Glycine

Kestutis Aidas, Jacob Kongsted, John R. Sabin, Jens Oddershede, Kurt Valentin Mikkelsen, Stephan P. A. Sauer

Kemisk Institut

15 Citationer (Scopus)

Abstract

Theoretical studies of energy deposition by fast ions on biological molecules are often carried out using isolated (gas phase) target molecules, while in fact the molecules are in an intracellular aqueous environment. The question then arises as to whether conclusions drawn from fast ion collisions with isolated biomolecules are applicable to the in vivo situation. In this contribution, we examine the prototypical case of the mean excitation energy of glycine for the isolated molecule and for the solvated molecule, using the polarizable quantum mechanics/molecular mechanics (QM/MM) approach employing both Hartree-Fock and density functional theory wave functions. The solvent shifts are approximately 2% of the isotropic mean excitation energy and are thus larger than the effect of electron correlation.

Originalsprog	Engelsk
Tidsskrift	The Journal of Physical Chemistry Letters
Vol/bind	1
Sider (fra-til)	242-245
DOI	https://doi.org/10.1021/jz900100d
Status	Udgivet - jan. 2010

Adgang til dokumentet

10.1021/jz900100d

Citationsformater

@article{b4bd1220ce5711dea1f3000ea68e967b,

title = "The Effect of Solvation on the Mean Excitation Energy of Glycine",

abstract = "Theoretical studies of energy deposition by fast ions on biological molecules are often carried out using isolated (gas phase) target molecules, while in fact the molecules are in an intracellular aqueous environment. The question then arises as to whether conclusions drawn from fast ion collisions with isolated biomolecules are applicable to the in vivo situation. In this contribution, we examine the prototypical case of the mean excitation energy of glycine for the isolated molecule and for the solvated molecule, using the polarizable quantum mechanics/molecular mechanics (QM/MM) approach employing both Hartree-Fock and density functional theory wave functions. The solvent shifts are approximately 2% of the isotropic mean excitation energy and are thus larger than the effect of electron correlation.",

author = "Kestutis Aidas and Jacob Kongsted and Sabin, {John R.} and Jens Oddershede and Mikkelsen, {Kurt Valentin} and Sauer, {Stephan P. A.}",

year = "2010",

month = jan,

doi = "10.1021/jz900100d",

language = "English",

volume = "1",

pages = "242--245",

journal = "Journal of Physical Chemistry Letters",

issn = "1948-7185",

publisher = "American Chemical Society",

}

TY - JOUR

T1 - The Effect of Solvation on the Mean Excitation Energy of Glycine

AU - Aidas, Kestutis

AU - Kongsted, Jacob

AU - Sabin, John R.

AU - Oddershede, Jens

AU - Mikkelsen, Kurt Valentin

AU - Sauer, Stephan P. A.

PY - 2010/1

Y1 - 2010/1

N2 - Theoretical studies of energy deposition by fast ions on biological molecules are often carried out using isolated (gas phase) target molecules, while in fact the molecules are in an intracellular aqueous environment. The question then arises as to whether conclusions drawn from fast ion collisions with isolated biomolecules are applicable to the in vivo situation. In this contribution, we examine the prototypical case of the mean excitation energy of glycine for the isolated molecule and for the solvated molecule, using the polarizable quantum mechanics/molecular mechanics (QM/MM) approach employing both Hartree-Fock and density functional theory wave functions. The solvent shifts are approximately 2% of the isotropic mean excitation energy and are thus larger than the effect of electron correlation.

AB - Theoretical studies of energy deposition by fast ions on biological molecules are often carried out using isolated (gas phase) target molecules, while in fact the molecules are in an intracellular aqueous environment. The question then arises as to whether conclusions drawn from fast ion collisions with isolated biomolecules are applicable to the in vivo situation. In this contribution, we examine the prototypical case of the mean excitation energy of glycine for the isolated molecule and for the solvated molecule, using the polarizable quantum mechanics/molecular mechanics (QM/MM) approach employing both Hartree-Fock and density functional theory wave functions. The solvent shifts are approximately 2% of the isotropic mean excitation energy and are thus larger than the effect of electron correlation.

U2 - 10.1021/jz900100d

DO - 10.1021/jz900100d

M3 - Journal article

SN - 1948-7185

VL - 1

SP - 242

EP - 245

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

ER -

The Effect of Solvation on the Mean Excitation Energy of Glycine

Abstract

Adgang til dokumentet

Fingeraftryk

Citationsformater