Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
We describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis...
| Main Authors: | , , |
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| Format: | Online |
| Language: | English |
| Published: |
American Chemical Society
2011
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3091370/ |