دورية أكاديمية
Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations
| العنوان: | Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations |
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| المؤلفون: | Xiaoliang Pan, Edina Rosta, Yihan Shao |
| المصدر: | Molecules, Vol 23, Iss 10, p 2500 (2018) |
| بيانات النشر: | MDPI AG, 2018. |
| سنة النشر: | 2018 |
| المجموعة: | LCC:Organic chemistry |
| مصطلحات موضوعية: | electrostatics, multipolar expansion, multiscale modeling, QM/MM, Organic chemistry, QD241-441 |
| الوصف: | 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. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 1420-3049 23102500 |
| العلاقة: | http://www.mdpi.com/1420-3049/23/10/2500Test; https://doaj.org/toc/1420-3049Test |
| DOI: | 10.3390/molecules23102500 |
| الوصول الحر: | https://doaj.org/article/d0729896aebf4c25b6431cc583c6e3c2Test |
| رقم الانضمام: | edsdoj.0729896aebf4c25b6431cc583c6e3c2 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 14203049 23102500 |
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| DOI: | 10.3390/molecules23102500 |