A surface site interaction point methodology for macromolecules and huge molecular databases
| Autor: | Rafel Prohens, Christopher A. Hunter, Antoni Oliver, Josep L. Rosselló |
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| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Macromolecular Substances Surface Properties Chemistry Computation Static Electricity Intermolecular force Ab initio Solvation General Chemistry 010402 general chemistry 01 natural sciences 0104 chemical sciences Computational Mathematics Partial charge symbols.namesake Computational chemistry Position (vector) 0103 physical sciences symbols Quantum Theory Density functional theory Statistical physics van der Waals force Databases Chemical |
| Zdroj: | Journal of Computational Chemistry. 38:419-426 |
| ISSN: | 0192-8651 |
| DOI: | 10.1002/jcc.24695 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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