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- W2016093534 endingPage "7070" @default.
- W2016093534 startingPage "7061" @default.
- W2016093534 abstract "Molecular fragmentation quantum mechanics (QM) calculations have been combined with molecular mechanics (MM) to construct the fragmentation QM/MM method for simulations of dilute solutions of macromolecules. We adopt the electrostatics embedding QM/MM model, where the low-cost generalized energy-based fragmentation calculations are employed for the QM part. Conformation energy calculations, geometry optimizations, and Born−Oppenheimer molecular dynamics simulations of poly(ethylene oxide), PEOn (n = 6−20), and polyethylene, PEn (n = 9−30), in aqueous solution have been performed within the framework of both fragmentation and conventional QM/MM methods. The intermolecular hydrogen bonding and chain configurations obtained from the fragmentation QM/MM simulations are consistent with the conventional QM/MM method. The length dependence of chain conformations and dynamics of PEO and PE oligomers in aqueous solutions is also investigated through the fragmentation QM/MM molecular dynamics simulations." @default.
- W2016093534 created "2016-06-24" @default.
- W2016093534 creator A5014886144 @default.
- W2016093534 creator A5020347295 @default.
- W2016093534 creator A5024074351 @default.
- W2016093534 creator A5061322106 @default.
- W2016093534 date "2008-05-20" @default.
- W2016093534 modified "2023-10-11" @default.
- W2016093534 title "Fragmentation-Based QM/MM Simulations: Length Dependence of Chain Dynamics and Hydrogen Bonding of Polyethylene Oxide and Polyethylene in Aqueous Solutions" @default.
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