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Connecting the molecular world to biology requires understanding how molecular-scale
dynamics propagate upward in scale to define the function of biological structures. To
address this challenge, multiscale approaches, including coarse-graining methods, are
gaining attention as one of the promising tools. Although, there are many CG models of
proteins now available, transferability between different systems to different
environments as well as an ability to combine with atomistic force fields in hybrid
AA/CG multiscale approaches remains a challenge. In this seminar, I shall discuss the
recently developed PRIMO (PRotein Intermediate MOdel) coarse-grained model and
comments on its transferability and ability to combine with the atomistic force field.
Furthermore, I shall discuss the application of multiscale approaches in elucidating the
molecular recognition of ligands by target proteins. Particularly, I shall discuss
competing interactions in molecular recognitions of antiviral drugs and the molecular
basis of mutation-induced drug resistance for AIDS and influenza. Finally, future
directions will be briefly discussed. |