Jung-Hsin Lin

TL;DR: A novel computational methodology for drug design that accommodates receptor flexibility is described, which serves as the computational analog of the experimental "SAR by NMR" and "tether" methods, which permit a building block approach for constructing a very potent drug.

TL;DR: Structural properties sampled during 22 nsec, all atom molecular dynamics simulations of both a wild‐type and the drug‐resistant V82F/I84V mutant of HIV‐1 protease suggest that the effect of the mutations on the equilibrium between the semiopen and closed conformations could be one aspect of the mechanism of drug resistance for this mutant.

TL;DR: A novel mechanism for statins through abrogation of the HDAC activity and promoter histone-H3 acetylation to regulate p21 expression is suggested, which might serve as novel HDAC inhibitors for cancer therapy and chemoprevention.

TL;DR: The relaxed complex method recognizes that ligand may bind to conformations that occur only rarely in the dynamics of the receptor, and is capable of finding the best ligand enzyme complexes.

TL;DR: It is shown that the 150-loop is able to open into significantly wider conformations than seen in the crystal structures, through explicitly solvated MD simulations of the apo and oseltamivir-bound forms of tetrameric N1.