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Fast, efficient generation of high-quality atomic charges


Fast, efficient generation of high-quality atomic charges

Jakalian, Araz (2000) Fast, efficient generation of high-quality atomic charges. PhD thesis, Concordia University.

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The novel AM1-BCC charge model quickly and efficiently generates high-quality atomic charges for organic molecules suitable for computer simulations in the solution phase. The concept of the AM1-BCC charge model is to produce atomic charges that emulate the HF/6-31G* electrostatic potential (ESP). Underlying electronic structure features including formal charge and electron density delocalization are first captured by AM1 atomic charges; bond charge corrections (BCCs) are then simply added to these AM1 atomic charges to produce the AM1-BCC charges. The BCCs have been determined such that, when added to the AM1 atomic charges, the resulting AM1-BCC atomic charges emulate the HF/6-31G* ESP. The BCCs were parameterized against a training set of >2700 molecules sampling most organic functional groups and their combinations, as well as an extensive variety of cyclic and fused bicyclic heteroaryl systems. The resulting BCC parameters allow the AM1-BCC charging scheme to handle virtually all organic compounds in The Merck Index and the NCI Database. The AM1-BCC charge model reproduces ab initio dimer energies of a diverse set of molecules with an average error of 0.9 kcal/mol and experimental relative free energies of solvation of a diverse set of compounds with an average error 0.7 kcal/mol.

Divisions:Concordia University > Faculty of Arts and Science > Chemistry and Biochemistry
Item Type:Thesis (PhD)
Authors:Jakalian, Araz
Pagination:xx, 227 leaves : ill ; 29 cm.
Institution:Concordia University
Degree Name:Ph. D.
Thesis Supervisor(s):Bayly, Christopher I
Identification Number:QD 39.3 E46J35 2000
ID Code:1143
Deposited By: Concordia University Library
Deposited On:27 Aug 2009 17:17
Last Modified:13 Jul 2020 19:48
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