التفاصيل البيبلوغرافية
| العنوان: |
Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations |
| المؤلفون: |
Xiaoliang Pan, Edina Rosta, Yihan Shao |
| المصدر: |
Molecules; Volume 23; Issue 10; Pages: 2500 |
| بيانات النشر: |
Multidisciplinary Digital Publishing Institute |
| سنة النشر: |
2018 |
| المجموعة: |
MDPI Open Access Publishing |
| مصطلحات موضوعية: |
electrostatics, multipolar expansion, multiscale modeling, QM/MM |
| جغرافية الموضوع: |
agris |
| 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: |
text |
| وصف الملف: |
application/pdf |
| اللغة: |
English |
| العلاقة: |
Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules23102500Test |
| DOI: |
10.3390/molecules23102500 |
| الإتاحة: |
https://doi.org/10.3390/molecules23102500Test |
| حقوق: |
https://creativecommons.org/licenses/by/4.0Test/ |
| رقم الانضمام: |
edsbas.4C70F02D |
| قاعدة البيانات: |
BASE |
