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• W2894514325 endingPage "2500" @default.
• W2894514325 startingPage "2500" @default.
• W2894514325 abstract "In QM/MM calculations, it is essential to handle electrostatic interactions between the QM and MM subsystems accurately and efficiently. To achieve maximal efficiency, it is convenient to adopt a hybrid scheme, where the QM electron density is used explicitly in the evaluation of short-range QM/MM electrostatic interactions, while a multipolar representation for the QM electron density is employed to account for the long-range QM/MM electrostatic interactions. In order to avoid energy discontinuity at the cutoffs, which separate the short- and long-range QM/MM electrostatic interactions, a switching function should be utilized to ensure a smooth potential energy surface. In this study, we benchmarked the accuracy of such hybrid embedding schemes for QM/MM electrostatic interactions using different multipolar representations, switching functions and cutoff distances. For test systems (neutral and anionic oxyluciferin in MM (aqueous and enzyme) environments), the best accuracy was acquired with a combination of QM electrostatic potential (ESP) charges and dipoles and two switching functions (long-range electrostatic corrections (LREC) and Switch) in the treatment of long-range QM/MM electrostatics. It allowed us to apply a 10Å distance cutoff and still obtain QM/MM electrostatics/polarization energies within 0.1 kcal/mol and time-dependent density functional theory (TDDFT)/MM vertical excitation energies within 10−3 eV from theoretical reference values." @default.
• W2894514325 created "2018-10-05" @default.
• W2894514325 creator A5004651618 @default.
• W2894514325 creator A5079404524 @default.
• W2894514325 creator A5089471200 @default.
• W2894514325 date "2018-09-29" @default.
• W2894514325 modified "2023-09-25" @default.
• W2894514325 title "Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations" @default.
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• W2894514325 doi "https://doi.org/10.3390/molecules23102500" @default.
• W2894514325 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6222767" @default.
• W2894514325 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30274290" @default.
• W2894514325 hasPublicationYear "2018" @default.
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