Insights into the structure and dynamics of liquid water: A comparative study of conventional QM/MM and ONIOM-XS MD simulations
Structural and dynamical properties of liquid water have been investigated through molecular dynamics (MD) simulations based on conventional QM/MM scheme and ONIOM-XS method. The region of highest interest, i.e., a sphere which contains a central water molecule and its nearest-neighbor waters, was...
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| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Published: |
2018
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| Subjects: | |
| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/13942 |
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| Institution: | Mahidol University |