Systematic Quantum Mechanical Region Determination in QM/MM Simulation

Systematic Quantum Mechanical Region Determination in QM/MM Simulation

Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past several years that key energetic and structural properties approach asymptotic limits with only very large (ca. 500-1000...

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Main Authors: Karelina, Maria (Contributor), Kulik, Heather Janine (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Chemical Engineering (Contributor), Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science (Contributor), Kulik, Heather J (Contributor)
Format: Article
Language:English
Published: American Chemical Society (ACS), 2018-01-08T19:12:25Z.
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