News02.02.2017Publication of "A Surface Site Interaction Point Methodology for Macromolecules and Huge Molecular Databases" |
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Dr. Rafel Prohens, responsible of Polymorphism and Calorimetry Technology of CCiTUB, has participated as a co-author in the publication of the paper "A Surface Site Interaction Point Methodology for Macromolecules and Huge Molecular Databases" in the Journal of Computational Chemistry ", published on January 23, 2017. Abstract of the article: “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 | |