Contemporary state-of-the-art structure elucidation studies typically employ molecular dynamics simulation to provide an atomistic view of the molecules under study. While useful in providing guidance to the potential structural conformation space available to the molecule, molecular dynamics data remains an educated guess of the true conformations of the molecules. More importantly, atomistic molecular dynamics simulations … More Inability to achieve atomic resolution structure for molecular complexes such as ribosome through molecular dynamics simulation
Cryo electron microscopy has been increasingly used in determining the structure of biomolecules such as proteins down to the atomic resolution level of 2 to 4 Angstrom. More importantly, capable of determining the native structure of proteins in frozen solutions, the method is finding increasing use in protein structure elucidation. Specifically, cryo electron microscopy find … More Cryo electron microscopy’s increasingly important role in structural biology
Seeing is believing; thus, it would be much better if we could observe real-time molecular level movement of proteins during catalysis, where, for example, binding of a substrate to an active site leads to molecular cleavage and enzymatic action. But, this feat is not realized until recent advent of serial femtosecond crystallography (SFX). In … More Obtaining movies of molecular movement of proteins through serial femtosecond crystallography
Article in Nature, Vol. 533, Issue 7604, pp. 557-560, “Structural insights into inhibition of lipid I production in bacterial cell wall synthesis” Summary of article: Using X-ray diffraction, isothermal titration calorimetry and modelling, modes of binding and conformational rearrangement induced by binding of a synthesized inhibitor into a glycosyl transferase class enzyme was studied, … More Structural impediments to synthesis of bacterial cell wall
Commentary article in Nature, Vol. 544, Issue. 7649, pp. 155-156, “Make perovskite solar cells stable” Summary of article: Since its inception, perovskite solar cells have achieved quantum leaps in light conversion efficiencies from 2.2% in 2006 to 22.1% in 2016; however, their durability remains significantly less than those of conventional silicon solar photovoltaics. Hence, … More How to make perovskite solar cells more stable?
With diffraction quality crystals a rarity and some compounds and proteins almost impossible to crystallize, or in a crystal form without ligand in binding cavity, structural biology is often thought of as a field for the most patient. Why? Notwithstanding whether a particular target protein would form crystals of quality sufficient for structural elucidation, some … More Elucidating molecular processes of molecules in dilute solutions with X-ray free electron laser spectroscopy