Fast and Interactive Positioning of Proteins within Membranes

André Lanrezac (1) , Benoist Laurent (1) , Hubert Santuz (1) , Nicolas Férey (2, 3) , Marc Baaden (1)

1 LBT (UPR_9080) - Laboratoire de biochimie théorique [Paris]
2 LISN - Laboratoire Interdisciplinaire des Sciences du Numérique
3 VENISE - Virtual & augmented ENvIronments for Simulation & Experiments - LISN

(1) Background: We developed an algorithm to perform interactive molecular simulations (IMS) of protein alignment in membranes, allowing on-the-fly monitoring and manipulation of such molecular systems at various scales. (2) Methods: UnityMol, an advanced molecular visualization software; MDDriver, a socket for data communication; and BioSpring, a Spring network simulation engine, were extended to perform IMS. These components are designed to easily communicate with each other, adapt to other molecular simulation software, and provide a development framework for adding new interaction models to simulate biological phenomena such as protein alignment in the membrane at a fast enough rate for real-time experiments. (3) Results: We describe in detail the integration of an implicit membrane model for Integral Membrane Protein And Lipid Association (IMPALA) into our IMS framework. Our implementation can cover multiple levels of representation, and the degrees of freedom can be tuned to optimize the experience. We explain the validation of this model in an interactive and exhaustive search mode. (4) Conclusions: Protein positioning in model membranes can now be performed interactively in real time.

Mots clés: M. Fast interactive molecular simulation; implicit membrane; lipid bilayer insertion; protein orientation; coarse-grained representation

Domaines: Chimie théorique et/ou physique

André Lanrezac, Benoist Laurent, Hubert Santuz, Nicolas Férey, Marc Baaden. Fast and Interactive Positioning of Proteins within Membranes. Algorithms, 2022, 15 (11), pp.415. ⟨10.3390/a15110415⟩. ⟨hal-03873725⟩