Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation
The calculation of binding free energies of charged species to a target molecule is a frequently encountered problem in molecular dynamics studies of (bio-)chemical thermodynamics. Many important endogenous receptor-binding molecules, enzyme substrates, or drug molecules have a nonzero net charge. A...
| Main Authors: | , |
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| Format: | Online |
| Language: | English |
| Published: |
BlackWell Publishing Ltd
2014
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4237198/ |