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- W2439402275 abstract "Taking long-range electrostatic effects into account in classical and hybrid quantum mechanics–molecular mechanics (QM/MM) simulations is necessary for an accurate description of the system under study. We have recently developed a method, termed long-range electrostatic corrections (LREC), for monopolar QM/MM calculations. Here, we present an extension of LREC for multipolar/polarizable QM/MM simulations within the LICHEM software package. Reaction barriers and QM–MM interaction energies converge with a LREC cutoff between 20 and 25 Å, in agreement with our previous results. Additionally, the LREC approach for the QM–MM interactions can be smoothly combined with standard shifting or Ewald summation methods in the MM calculations. We recommend the use of QM(LREC)/MM(PME), where the QM region is treated with LREC and the MM region is treated with particle mesh Ewald (PME) summation. This combination is an excellent compromise between simplicity, speed, and accuracy for large QM/MM simulations." @default.
- W2439402275 created "2016-06-24" @default.
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- W2439402275 date "2016-06-17" @default.
- W2439402275 modified "2023-09-25" @default.
- W2439402275 title "Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations" @default.
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- W2439402275 doi "https://doi.org/10.1007/s00214-016-1923-8" @default.
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- W2439402275 hasPublicationYear "2016" @default.
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