Application of particle-mesh Ewald summation to ONIOM theory
Author:
Funder
Grant-in-Aid for Scientific Research
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference49 articles.
1. Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
2. Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations
3. A Theoretical Study on the Nature of On- and Off-States of Reversibly Photoswitching Fluorescent Protein Dronpa: Absorption, Emission, Protonation, and Raman
4. Combined quantum mechanics and molecular mechanics simulation of Ca2+/ammonia solution based on the ONIOM-XS method: Octahedral coordination and implication to biology
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1. PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics;The Journal of Chemical Physics;2024-07-15
2. DFT-based QM/MM with particle-mesh Ewald for direct, long-range electrostatic embedding;The Journal of Chemical Physics;2022-05-02
3. Clinical HDAC Inhibitors Are Effective Drugs to Prevent the Entry of SARS-CoV2;ACS Pharmacology & Translational Science;2020-11-11
4. ONIOM(QM:QM′) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals;Journal of Chemical Theory and Computation;2019-03-13
5. Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions;International Reviews in Physical Chemistry;2017-03-09
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