Title :

Predicting directional flexibility of protein from its crystal structure

Abstract :

Mechanical flexibility is found to be anisotropic in protein molecules. In order to understand complex role of protein in mechano-biology or develop new allosteric protein based nano-materials, anisotropic response of protein to uniaxial mechanical stress is needed to be understood in detail. In this talk I will propose an analytical framework to compute directional flexibility in terms of directional spring constant of proteins from its native state crystal structure. Our formalism includes Cα atom based coarse-grained Elastic Network Model (ENM) where we employed statistical propagation of error to obtain variance of a distance between two atoms from standard deviation of coordinates of the constituent atoms using ENM normal modes. Directional flexibility of Ubiquitin predicted in this way is almost ~ 70% accurate in comparison to that obtained from all atom explicit solvent Molecular Dynamics simulation. I will also discuss about tuning ENM potential to get better agreement on directional flexibility prediction.