dorsal/arxiv
View SchemaUsing binding free energy to guide ligand design
| Authors | Charles F. F. Karney, Jason E. Ferrara, Clay D. Spence |
|---|---|
| Categories | |
| ArXiv ID | physics/0511061 |
| URL | https://arxiv.org/abs/physics/0511061 |
Abstract
The molecular distributions obtained from canonical Monte Carlo simulations can be used to find an approximate interaction energy. This serves as the basis of a method for estimating the binding free energy for a ligand to a protein which enables the free energy to be used to direct the design of ligands which bind to a protein with high affinity.
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"abstract": "The molecular distributions obtained from canonical Monte Carlo simulations\ncan be used to find an approximate interaction energy. This serves as the basis\nof a method for estimating the binding free energy for a ligand to a protein\nwhich enables the free energy to be used to direct the design of ligands which\nbind to a protein with high affinity.",
"arxiv_id": "physics/0511061",
"authors": [
"Charles F. F. Karney",
"Jason E. Ferrara",
"Clay D. Spence"
],
"categories": [
"physics.chem-ph",
"physics.comp-ph"
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"title": "Using binding free energy to guide ligand design",
"url": "https://arxiv.org/abs/physics/0511061"
},
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