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Founded by: John Chodera
Status: Active
Language: English
Edit mode: ByInvitation
Wiki engine: MediaWiki
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Main topic: Chemistry
Backups: 2014-04-17
Wiki size: 57 article pages see stats

(As of: 2023-04-11)

What is Alchemistry?

Alchemical free energy calculations employ unphysical ("alchemical") intermediates to estimate the free energies of various physical processes. Such process include ligand binding to a protein receptor, the transfer of a small molecule from gas to water, or the free energy of a mutation of a side chain. This approach provides not only a quantitative and rigorous method for computing free energies, but often provides insight into the dominant interactions driving binding.

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