Mixed QM/MM Calculations in Biological Systems
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منابع مشابه
Recent Applications of Hybrid Ab Initio Quantum Mechanics – Molecular Mechanics Simulations to Biological Macromolecules
To understand the functional mechanisms of biological macromolecular systems, investigations of both the three-dimensional geometric and electronic structures are important. Accordingly, quantum mechanical (QM) calculations are essential to obtain the properties relevant to the electronic structures of the macromolecular systems. However, because of the high computational costs, only a few hund...
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Density functional theory (DFT) is now extensively used as a research tool for the investigation of structure and reactivity of biological systems; however, its high computational demands still restrict the applicability of DFT to systems of a few tens up to one hundred atoms. A combined quantum mechanical/molecular mechanical (QM/MM) approach is applicable as an important method to study whole...
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BACKGROUND Recent years have seen enormous progress in the development of methods for modeling (bio)molecular systems. This has allowed for the simulation of ever larger and more complex systems. However, as such complexity increases, the requirements needed for these models to be accurate and physically meaningful become more and more difficult to fulfill. The use of simplified models to descr...
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Since in most cases biological macromolecular systems including solvent water molecules are remarkably large, the computational costs of performing ab initio calculations for the entire structures are prohibitive. Accordingly, QM calculations that are jointed with MM calculations are crucial to evaluate the long-range electrostatic interactions, which significantly affect the electronic structu...
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