Drug identification with the help of virtual reality
2020
University of Bristol, School of Chemistry, Bristol, United Kingdom
With the help of virtual reality, proteins can be 'docked' and the drugs binding to them can be manipulated in atomic detail using interactive molecular dynamics simulations in VR (iMD-VR). Many drugs work by binding to proteins and thus stopping their action. For example, by binding to a specific viral protein, a drug can stop the reproduction of the virus.
An important part of drug development is to find small molecules that bind tightly to certain proteins and to understand the functions of this binding, which contribute to the development of better drugs. With this three-dimensional iMD-VR approach, drug molecules have been docked to proteins and it has been possible to predict exactly how they bind. Among the systems studied were drugs for influenza and HIV.
Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking
David Glowacki
Added on: 05-27-2020
[1] https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0228461
