Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model
Accurate quantum mechanical/molecular mechanical (QM/MM) treatments should account for MM polarization and properly include long-range electrostatic interactions. We report on a development that covers both these aspects. Our approach combines the classical Drude oscillator (DO) model for the electr...
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| Published in: | Journal of chemical theory and computation Vol. 8; no. 11; p. 4527 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
13.11.2012
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| ISSN: | 1549-9618 |
| Online Access: | Get more information |
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