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An improved methodology to compute surface site interaction points using high density molecular electrostatic potential surfaces
Author(s) -
Oliver Antoni,
Hunter Christopher A,
Prohens Rafel,
Rosselló Josep Lluis
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25574
Subject(s) - computation , basis set , range (aeronautics) , density functional theory , electrostatics , set (abstract data type) , basis (linear algebra) , work (physics) , electron density , computational physics , correlation , atom (system on chip) , molecular physics , computer science , electron , chemistry , statistical physics , physics , algorithm , materials science , computational chemistry , thermodynamics , mathematics , quantum mechanics , geometry , embedded system , composite material , programming language
The theoretical calculation of Surface Site Interaction Points (SSIP) has been used successfully in some applications in the solid and liquid phase. In this work we propose a new set of optimizations for the search of SSIP using the Molecular Electrostatic Potential Surfaces (MEPS) calculated with Density Functional Theory and B3LYP/6‐31*G basis set. The measures that have been implemented are based on the search for the best agreement between experimental H‐bond donor and acceptor parameters ( α and β ) and the MEPS extremes exploring a range of electron density levels. Additionally, a parameterization as a function of atom types has been performed. The results show that the MEPS calculated at 0.01 au electron density level slightly improves the correlation with experimental data in comparison with the calculation over other density values. This fact is related to the bigger contribution of local electrostatics at higher density levels. The refinement has provided significant improvements to the correlation between theoretical and experimental data. Moreover, the proposed calculation over 0.01 au is six times faster on average than the computation at 0.002 au. The proposed methodology has been developed with the purpose to obtain high precision SSIP in a fast way and to improve their applications in virtual cocrystal screening, calculation of free energies in solution and molecular docking. © 2018 Wiley Periodicals, Inc.