title: A surface site interaction point methodology for macromolecules and huge molecular databases.
abstract: 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.
authors.affiliation: Physics Department, Universitat de les Illes Balears, Cra. de Valldemossa, km 7.5, 07122, Spain.
authors.forename: Antoni
authors.initials: A
authors.lastname: Oliver
authors.affiliation: Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, United Kingdom.
authors.forename: Christopher A
authors.initials: CA
authors.lastname: Hunter
authors.affiliation: Unitat de Polimorfisme i Calorimetria, Centres Científics i Tecnològics, Universitat de Barcelona, Baldiri Reixac, 10, 08028, Barcelona, Spain.
authors.forename: Rafel
authors.initials: R
authors.lastname: Prohens
authors.affiliation: Physics Department, Universitat de les Illes Balears, Cra. de Valldemossa, km 7.5, 07122, Spain.
authors.forename: Josep L
authors.initials: JL
authors.lastname: Rosselló
mesh_terms: D062126:Databases, Chemical; D046911:Macromolecular Substances / Q000737:chemistry*; D011789:Quantum Theory; D055672:Static Electricity; D013499:Surface Properties
chemical_list: D046911:Macromolecular Substances
keywords: Van der Waals; merk molecular force field; molecular electrostatic potential surfaces; partial atomic charges; surface site interaction points