Representing Receptor Flexibility in Ligand Docking through Relevant Normal Modes

Harmonic modes as variables to approxima

Harmonic modes as variables to approximately account for receptor flexibility in ligand-receptor docking simulations: Application to DNA minor groove ligand complex

✍ Zacharias, Martin; Sklenar, Heinz 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 325 KB 👁 2 views

An approach to approximately account for receptor flexibility in ligand᎐receptor docking simulations is described and applied to a DNArHoechst 33258 analogue complex. Harmonic modes corresponding to eigenvectors with small eigenvalues of the Hessian matrix of the potential energy function were used