Title:
METHOD AND DEVICE FOR CALCULATING ACID DISSOCIATION CONSTANT, AND PROGRAM
Document Type and Number:
WIPO Patent Application WO/2017/013726
Kind Code:
A1
Abstract:
A method for calculating an acid dissociation constant, whereby the acid dissociation constant in the dissociation of a hydrogen atom from a target molecule for calculation is calculated using a computer, which comprises calculating the acid dissociation constant with the use of a function, said function using an index value determined on the basis of an electron density between two atoms in the target molecule for calculation and a coefficient value determined on the basis of the kinds of two elements of the atomic pair, and, when the target molecule for calculation has one or more amino group(s) and the dissociation of the hydrogen atom from an amino group among the one or more amino group(s) is to be calculated, said function further using a second electron density in the nitrogen atom in the amino group that does not relate to the binding of the nitrogen atom to another atom, the binding distance between the nitrogen atom and the hydrogen atom, and the molecular orbital energy of the target molecule for calculation.
Inventors:
SATO HIROYUKI (JP)
Application Number:
PCT/JP2015/070625
Publication Date:
January 26, 2017
Filing Date:
July 17, 2015
Export Citation:
Assignee:
FUJITSU LTD (JP)
International Classes:
G06F19/10
Foreign References:
| JP2014157020A | 2014-08-28 | |||
| JP2004077405A | 2004-03-11 | |||
| US7006921B1 | 2006-02-28 |
Other References:
GHASEMI JAHANBAKHSH: "QSPR study for estimation of acidity constants of some aromatic acids derivatives using multiple linear regression (MLR) analysis", JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM, vol. 805, no. 1-3, 28 March 2007 (2007-03-28), pages 27 - 32, XP005868316, Retrieved from the Internet [retrieved on 20150813]
I. MAYER: "Bond order and valence indices: A personal account", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 28, no. 1, January 2007 (2007-01-01), pages Issue 1, XP055120798, Retrieved from the Internet [retrieved on 20150813]
ELENA SORIANO: "Computational determination of pKa values. A comparison of different theoretical approaches and a novel procedure", JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM, vol. 684, no. 1-3, 24 September 2004 (2004-09-24), pages 121 - 128, XP004645914, Retrieved from the Internet [retrieved on 20150813]
GLORIA A.A. SARACINO: "Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model", CHEMICAL PHYSICS LETTERS, vol. 373, no. 3-4, 20 May 2003 (2003-05-20), pages 411 - 415, XP055120939, Retrieved from the Internet [retrieved on 20150813]
See also references of EP 3327603A4
I. MAYER: "Bond order and valence indices: A personal account", JOURNAL OF COMPUTATIONAL CHEMISTRY, vol. 28, no. 1, January 2007 (2007-01-01), pages Issue 1, XP055120798, Retrieved from the Internet
ELENA SORIANO: "Computational determination of pKa values. A comparison of different theoretical approaches and a novel procedure", JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM, vol. 684, no. 1-3, 24 September 2004 (2004-09-24), pages 121 - 128, XP004645914, Retrieved from the Internet
GLORIA A.A. SARACINO: "Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model", CHEMICAL PHYSICS LETTERS, vol. 373, no. 3-4, 20 May 2003 (2003-05-20), pages 411 - 415, XP055120939, Retrieved from the Internet
See also references of EP 3327603A4
Attorney, Agent or Firm:
HIROTA, Koichi (JP)
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