Polarized protein-specific charges from atoms-in-molecule electron density partitioning
Atomic partial charges for use in traditional force fields for biomolecular simulation are often fit to the electrostatic potentials of small molecules and, hence, neglect large-scale electronic polarization. On the other hand, recent advances in atoms-in-molecule charge derivation schemes show prom...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
2013-07-09.
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| Subjects: | |
| Online Access: | Get fulltext |