Llwytho...
Hit-to-lead and lead optimization binding free energy calculations for G protein-coupled receptors
We apply the hit-to-lead ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and lead-optimization TIES (thermodynamic integration with enhanced sampling) methods to compute the binding free energies of a series of ligands at the A(1) and A(2A) adenosine receptor...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | Interface Focus |
|---|---|
| Prif Awduron: | , , , , , , , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
The Royal Society
2020
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| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7653344/ https://ncbi.nlm.nih.gov/pubmed/33178414 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1098/rsfs.2019.0128 |
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