DFT calculation of site-specific acid dissociation constants of purine nucleobases

Yun Hee Jang; Sungu Hwang; Doo Soo Chung

doi:10.1246/cl.2007.1496

DFT calculation of site-specific acid dissociation constants of purine nucleobases

Yun Hee Jang, Sungu Hwang, Doo Soo Chung

Department of Energy and Science and Engineering

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

The intrinsic proton affinities of individual basic sites, socalled micro acid dissociation constants, of purine nucleobases in aqueous solution are calculated using an ab initio quantummechanical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated micro acid dissociation constants as well as macro acid dissociation constants (pk_a) agree with recent experimental measurements mostly within a pH unit.

Original language	English
Pages (from-to)	1496-1497
Number of pages	2
Journal	Chemistry Letters
Volume	36
Issue number	12
DOIs	https://doi.org/10.1246/cl.2007.1496
State	Published - 5 Dec 2007

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title = "DFT calculation of site-specific acid dissociation constants of purine nucleobases",

abstract = "The intrinsic proton affinities of individual basic sites, socalled micro acid dissociation constants, of purine nucleobases in aqueous solution are calculated using an ab initio quantummechanical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated micro acid dissociation constants as well as macro acid dissociation constants (pka) agree with recent experimental measurements mostly within a pH unit.",

author = "Jang, {Yun Hee} and Sungu Hwang and Chung, {Doo Soo}",

year = "2007",

month = dec,

day = "5",

doi = "10.1246/cl.2007.1496",

language = "English",

volume = "36",

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journal = "Chemistry Letters",

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T1 - DFT calculation of site-specific acid dissociation constants of purine nucleobases

AU - Jang, Yun Hee

AU - Hwang, Sungu

AU - Chung, Doo Soo

PY - 2007/12/5

Y1 - 2007/12/5

N2 - The intrinsic proton affinities of individual basic sites, socalled micro acid dissociation constants, of purine nucleobases in aqueous solution are calculated using an ab initio quantummechanical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated micro acid dissociation constants as well as macro acid dissociation constants (pka) agree with recent experimental measurements mostly within a pH unit.

AB - The intrinsic proton affinities of individual basic sites, socalled micro acid dissociation constants, of purine nucleobases in aqueous solution are calculated using an ab initio quantummechanical method in combination with the Poisson-Boltzmann continuum solvation model. Calculated micro acid dissociation constants as well as macro acid dissociation constants (pka) agree with recent experimental measurements mostly within a pH unit.

UR - http://www.scopus.com/inward/record.url?scp=38149070808&partnerID=8YFLogxK

U2 - 10.1246/cl.2007.1496

DO - 10.1246/cl.2007.1496

M3 - Article

AN - SCOPUS:38149070808

SN - 0366-7022

VL - 36

SP - 1496

EP - 1497

JO - Chemistry Letters

JF - Chemistry Letters

IS - 12

ER -

DFT calculation of site-specific acid dissociation constants of purine nucleobases

Abstract

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