Tag: X-ray diffraction

Electron diffraction-based structural determination for small molecules and biomolecules

December 11, 2019

X-ray diffraction is the gold standard approach for structural determination of small molecules and biomolecules. By illuminating a crystal of the compound with X-ray, diffraction pattern obtained could inform the structural attributes of the molecule. However, the approach could only be used on large crystals of molecules, which are particularly difficult to grow for some … More Electron diffraction-based structural determination for small molecules and biomolecules

How do we obtain structural information of protein?

January 12, 2018

Readers would often find scientific papers describing the structure of a single protein or molecule. However, given that we do not have the capability of manipulating single protein or molecule with ease, how do we image a single protein or molecule to obtain its structural information?   The answer lies in the use of X-ray … More How do we obtain structural information of protein?

Computer modelling for fitting possible structures to diffraction data

November 28, 2017

Modern structural biology is a combination of diffraction experiments using X-rays or electron, and computer simulation for fitting possible structures to the diffraction data.   Specifically, after protein crystallization and determination of structure through X-ray diffraction or cryo-electron microscopy, the resulting data remains difficult to understand. Thus, molecular simulation tools such as molecular dynamics are … More Computer modelling for fitting possible structures to diffraction data

Inability to achieve atomic resolution structure for molecular complexes such as ribosome through molecular dynamics simulation

November 6, 2017

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’s increasingly important role in structural biology

October 31, 2017

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

Obtaining movies of molecular movement of proteins through serial femtosecond crystallography

October 19, 2017

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

Structural impediments to synthesis of bacterial cell wall

August 18, 2017

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

How to make perovskite solar cells more stable?

July 3, 2017

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?

Elucidating molecular processes of molecules in dilute solutions with X-ray free electron laser spectroscopy

January 1, 2017

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