| 摘要 |
<p>Provided is a method of identifying binding sites on a macromolecule comprising: (a) for at least one organic fragment (ORF), conducting, at separate values of parameter B, two or more simulated annealing of chemical potential calculations using the ORF as the inserted solvent; and (b) comparing converged solutions from step (a) to identify first locations at which the relevant ORF is strongly bound, thereby identifying candidate sites for binding ligand molecules.</p> |
