Cloud computing approaches for prediction of ligand binding poses and pathways
We describe an innovative protocol for ab initio prediction of ligand crystallographic binding poses and highly effective analysis of large datasets generated for protein-ligand dynamics. We include a procedure for setup and performance of distributed molecular dynamics simulations on cloud computin...
| Main Authors: | , , |
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| Format: | Online |
| Language: | English |
| Published: |
Nature Publishing Group
2015
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4302315/ |