Haptic Feedback Software for Probing Molecules
A haptic feedback tool that could help biologists and chemists understand the 3D conformations of proteins. This allows for a predicted protein structure to be explored by touch, giving much deeper insight into its conformation.
- allows for protein conformation to be explored by touch
- better understanding of binding sites
- allows for viewing of the internal channels of a protein
- cursor size can be changed represent different molecules.
Some drugs work by binding to complex molecules such as proteins. This binding results in the protein changing its shape or its ability to work. Developing a new drug is time consuming and expensive so reducing the number of potential drug candidates can save pharmaceutical companies time and money. As researchers attempt to design new drugs it is becoming increasingly important that they gain a good understanding of how these molecules interact with the proteins they are targeting.
This will allow scientists to get a better understanding of the internal structure of a protein and whether the drugs they are developing will be able to access the right binding site of the molecule. Building on technology widely used in computer games, haptic rendering of proteins developed by the team enables researchers to ‘feel’ their way around a protein using a cursor, the size of which can be changed to represent different molecules.
HaptiMOL has been used to show that when the protein that breaks down alcohol in the liver (LADH) is in one conformation it forms a channel that a water molecule can pass through. When the protein changes shape, the channel disappears and a pocket forms instead. The ability for water to pass this channel is necessary for it to function. As the channel is inside the protein, the visual tools currently used would not have allowed these changes to be easily determined.
J. Chem. Inf. Model., 2017, 57 (5), 1142–1152. doi:10.1021/acs.jcim.7b00051
Team led by Dr Stephen Laycock
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