Provides a class of entropy parameters. 3D-MEDNEs offers a physically meaningful 3D generalization of the concept of molecular negentropy by means of stochastic models. The method essentially codifies electronic structural information. It is based on a simple model for the intramolecular movement of electrons from the point of view of Markov chains.
Physico-Chemical Molecular Research Unit, Department of Organic Chemistry, Faculty of Pharmacy, UniVersity of Porto, Porto, Portugal; Applied Chemistry Research Center, Faculty of Chemistry and Pharmacy, Central UniVersity of Las Villas (UCLV), Santa Clara, Cuba; Unit of Bioinformatics & ConnectiVity Analysis (UBICA), Institute of Industrial Pharmacy, Department of Organic Chemistry, Faculty of Pharmacy, UniVersity of Santiago de Compostela, Santiago de Compostela, Spain; REQUIMTE, Department of Chemistry, Faculty of Sciences, UniVersity of Porto, Porto, Portugal
3D-MEDNEs funding source(s)
Supported by the Portuguese Fundação para a Ciência e a Tecnologia (FCT) (SFRH/BD/ 30698/2006).