Abstract
The previously reported [Volkovet al.(2004).Chem. Phys. Lett.391, 170–175] exact potential and multipole moment (EP/MM) method for evaluation of intermolecular electrostatic interaction energies using the nuclei-centered pseudoatom representation of electron densities is significantly improved in terms of both speed and accuracy by replacing the numerical quadrature integration of the exact potential with a fully analytical technique. The resulting approach, incorporated in theXDPROPmodule of the software packageXD, has been tested on several molecular systems ranging in size from water–water to dodecapeptide–dodecapeptide dimers using electron densities constructedviathe University at Buffalo Aspherical Atom Databank. The improved hybrid method provides electrostatic interaction energies within the uncertainty of ≤0.2 kJ mol−1for all benchmark systems. The running time for a dimer of a sizable, 225-atom dodecapeptide is under 4 s on a 2012 central processing unit (2.8 GHz AMD Opteron 6348) and under 3 s on a relatively modern processor (2.8 GHz Intel Xeon E3-1505M v5).
Publisher
International Union of Crystallography (IUCr)
Subject
Inorganic Chemistry,Physical and Theoretical Chemistry,Condensed Matter Physics,General Materials Science,Biochemistry,Structural Biology
Cited by
6 articles.
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