Centres Científics i Tecnològics UB

Notícies

02.02.2017

Publicació de l'article “A Surface Site Interaction Point Methodology for Macromolecules and Huge Molecular Databases

El Dr. Rafel Prohens, responsable de la tecnologia de Polimorfisme i Calorimetria dels CCiTUB, ha participat com a coautor en la publicació de l’article: “A Surface Site Interaction Point Methodology for Macromolecules and Huge Molecular Databases” a la revista “Journal of Computational Chemistry”, publicada el 23 de gener de 2017.

El resum de l'article és el següent:

“Determining the position and magnitude of Surface Site Interaction Points (SSIP) is a useful technique for understanding intermolecular interactions. SSIPs have been used for the prediction of solvation properties and for virtual co-crystal screening. To determine the SSIPs for a molecule, the Molecular Electrostatic Potential Surface (MEPS) is first calculated using ab initio methods such as Density Functional Theory. This leads to a high cost in terms of computation time and is not compatible with the analysis of huge molecular databases. Herein, we present a method for the fast estimation of SSIPs, which is based on the MEPS calculated from MMFF94 atomic partial charges. The results show that this method can be used to calculate SSIPs for large molecular databases with a much higher speed than the original ab initio methodology. 2017 Wiley Periodicals, Inc.”

DOI: 10.1002/jcc.24695