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...

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Vydáno v:Interface Focus
Hlavní autoři: Wan, Shunzhou, Potterton, Andrew, Husseini, Fouad S., Wright, David W., Heifetz, Alexander, Malawski, Maciej, Townsend-Nicholson, Andrea, Coveney, Peter V.
Médium: Artigo
Jazyk:Inglês
Vydáno: The Royal Society 2020
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On-line přístup: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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