Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms

Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent...

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Bibliografiska uppgifter
Huvudupphovsmän: Xin-Ping Wu, Laura Gagliardi, Donald G. Truhlar
Materialtyp: Artigo
Språk:Inglês
Publicerad: MDPI AG 2018-05-01
Serie:Molecules
Ämnen:
electrostatics
molecular modeling
multiscale modeling
QM/MM
Länkar:http://www.mdpi.com/1420-3049/23/6/1309
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