It is well recognized that the pre-organization of a ligand into a low-strain binding conformation is a valuable objective in drug design. (healthcapital.de)
Dynamics2
Estimation of the free energy of adsorption of a polypeptide on amorphous SiO 2 from molecular dynamics simulations and force spectroscopy experiments. (tuhh.de)
Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO 2 /water interfaces. (tuhh.de)