研究者たちは、専門家でなくても利用できるように「MVsim」アプリを設計した Researchers designed the ‘MVsim’ app to be accessible for non-experts
2022-09-05 ミネソタ大学
複雑な分子間相互作用をシミュレートし、アプリケーションを専門家でなくても使いやすくし、その成果を応用してSARS-CoV-2ウイルスが身体に感染する仕組みに光を当てた。
MVsimと呼ばれるこのアプリは、GitHub上で他の研究者が自由に利用できるようになっている。
このシミュレーターは、複数の結合部位を持つ分子が関与する多価の相互作用の強度、速度、選択性を予測し、特にがんやCOVID-19などの病気の治療薬の開発に利用することができるものである。
<関連情報>
- https://cse.umn.edu/college/news/technology-simulates-complex-molecular-interactions-could-lead-better-treatments
- https://www.nature.com/articles/s41467-022-32496-6
MVsimは、多価の相互作用を定量化し、設計するためのツールセットである MVsim is a toolset for quantifying and designing multivalent interactions
Bence Bruncsics,Wesley J. Errington & Casim A. Sarkar
Nature Communications Published:06 September 2022
DOI:https://doi.org/10.1038/s41467-022-32496-6
Abstract
Arising through multiple binding elements, multivalency can specify the avidity, duration, cooperativity, and selectivity of biomolecular interactions, but quantitative prediction and design of these properties has remained challenging. Here we present MVsim, an application suite built around a configurational network model of multivalency to facilitate the quantification, design, and mechanistic evaluation of multivalent binding phenomena through a simple graphical user interface. To demonstrate the utility and versatility of MVsim, we first show that both monospecific and multispecific multivalent ligand-receptor interactions, with their noncanonical binding kinetics, can be accurately simulated. Further, to illustrate the conceptual insights into multivalent systems that MVsim can provide, we apply it to quantitatively predict the ultrasensitivity and performance of multivalent-encoded protein logic gates, evaluate the inherent programmability of multispecificity for selective receptor targeting, and extract rate constants of conformational switching for the SARS-CoV-2 spike protein and model its binding to ACE2 as well as multivalent inhibitors of this interaction. MVsim and instructional tutorials are freely available at https://sarkarlab.github.io/MVsim/.
