Article citationsMore>>

Halgren, T.A. (1996) Merck Molecular Force Field. I. Basis, Form, Scope, Parameterization, and Performance of MMFF94. Journal of Computational Chemistry, 17, 490-519.

has been cited by the following article:

• TITLE: Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors

  AUTHORS: Juan Frau, Norma Flores-Holguín, Daniel Glossman-Mitnik

  KEYWORDS: Melanoidin M8, Conceptual DFT, Chemical Reactivity, Dual Descriptor, Parr Function

  JOURNAL NAME: Computational Molecular Bioscience, Vol.8 No.2, June 7, 2018

  ABSTRACT: This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the Solvation Model based on Density (SMD) for the computation of the structure, molecular properties and chemical reactivity of the M8 intermediate melanoidin pigment. The preference of the active sites pertinent to radical, nucleophilic and electrophilic attacks is made through linking them with the electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed Dual Descriptor. This study showed that the MN12SX density functional is the most suitable one for predicting the chemical reactivity of this system.