Predictive modeling in medicine

Main article: Innovations in medicine

2020: Scientific DVFU simulated behavior of the WW domain of protein FBP28

Scientists of Far Eastern Federal University (DVFU) simulated behavior of the WW domain of protein FBP28 and approached understanding of the mechanism of work of proteins, failures in which provoke different diseases, including neurodegenerative and oncology. In a research of physics applied the theory of solitons which is usually used for modeling of the nonlinear phenomena — from structure of elementary particles till the tsunami. On July 14, 2020 reported about it in DVFU.

Solitons or nonlinear waves, unlike normal waves, save the form at distribution that, for example, causes the destructive force of a tsunami. Physicists of DVFU assumed that stability of three-dimensional proteinaceous molecules has the same nature, so their structure can be described through a set of solitons. Together with colleagues from the Kornelsky and Stockholm universities they studied the domain WW of protein FBP28 to understand why this domain works correctly or incorrectly.

Researchers found out how replacement of separate amino acids leads to reorganization of all structure of protein, and, the most important, effects of change of specific amino acids in certain places of molecular chains. For example, if the WW domain has the wrong structure or not sfomirovan at all, it can lead to the uncontrollable growth of bodies, a megaliya.

"One of our fundamental tasks consists in understanding what mutations lead to the wrong turning of proteins and what purposeful changes in protein it is possible to carry out to correct these errors. Having answered these questions, we will be able to treat not only neurodegenerative diseases, but also type 2 diabetes, oncology and the congenital diseases connected with damages at the genetic level", 'Alexander Molochkov, the head of the laboratory of physics of live matter of School of biomedicine of DVFU noted'

The complexity is that there is no obvious communication between change of separate amino acids and all mutation of protein which result it is difficult to predict. It is necessary to count changes of protein on supercomputers, using molecular dynamics. Approach does not work if in protein there are more than pair of tens of amino acids because no computing powers are enough for such calculations. Modeling of protein using, apparently, alien for structural biology and medicine of the theory of solitons became an exit.

Using the theory of solitons, DVFU hope to create methods of predictive behavior modeling of proteins that, according to researchers, will influence pharmacology and will help to learn more about operation of many cellular mechanisms and viruses.

Scientists also want to study methods of artificially controlled folding and an anfolding of proteins (coagulability/incoagulability of molecular chains of proteinaceous molecules), applying which in the future it will be possible to force group of proteins to destroy a virus, being turned definitely. It is one of examples of fight against the shell viruses to which both Ebola, and AIDS, and SARS-CoV-2 which caused COVID-19 pandemic belong.

Knowledge in the field of a foldinga/anfolding of proteins can be applied to start of the managed mutations in a human body to cure congenital diseases which reason is a misoperation of one of proteins that is always connected with changes in DNA.

Errors in molecular chains of proteinaceous molecules become the reason of different diseases, including oncology and neurodegenerative diseases — Alzheimer, Parkinson, Huntington, Kreytsfelta-Jacob's disease or a syndrome of infectious weak-mindedness when proteins cause dementia, permanent decrease in cognitive activity with loss of earlier purchased skills.