UNT Scholarly Works - 9 Matching Results

Search Results

Results: 1 - 9
open access

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Description: This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date: February 4, 2013
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
Item Type: Refine your search to only Article
Partner: UNT College of Arts and Sciences
Back to Top of Screen