The distribution ratio is more with stable conformation and lower energy. On the contrary, the molecule is difficult to appear with unstable conformation.
What is the importance of studying these conformations? For example, proteins could have normal function with some conformations, and have no function with unfold conformations. So, the conformation is the key factor for protein functions. Researching protein conformation is necessary for understanding protein functions.

For instance, if a small molecule has conformation like this one (), it have inhibitory effect for certain protein. The molecule A() and B () both contain this conformation, so they have potential to become precursor of new drugs.

If the conformation of molecule A is more stable and the molecule B is unstable, the inhibitory effect of molecule A is stronger than B. Studying efficient conformation is useful for new drugs development. There is no economic benefit that spending a lot of money and time to develop molecule B.

 

Protein structure prediction
Establish protein/small molecule model
Docking effect calculation of protein/small molecule
Drug databases searching and comparision
Drug structure analysis
Molecular modeling service
Bioinformation service
Anticancer Drugs Design
Drug Design of Tadalafil Derivatives
Enterovirus 71 VP1 Protein Model
Enterovius 71 3C Protease Protein Model
2 4 3 5 1

 

 

Symbol
Significance
Molecule
Any possible conformation

 

Sequence searching, comparision, and identify
Build revolution relationship beween races or on sequeces
Docking effect calculation of protein/small molecule
Analysis of correlation between gene expressions

The plane conformations of aspirin are simplified. Actually, the molecular conformations are three dimensional structure and more complicated. And these thousands of conformations are dynamic distributed with Boltzmann Distribution.

 

 

Establish protein/small molecular model

No matter what protein or small molecule, the same molecule has thousands of conformations. Although these molecules are the same one, they have distinct appearance, energy, and function.

For instance, there are four aspirin molecules but their conformation are different.

 

Biodelight Biotech Inc.

E-mail: jeff@biodelight.com.tw