OPRLM: A Web Tool and a Database for Positioning and Simulations of Proteins in Realistic Lipid Membranes

Le résumé fourni par la source

Molecular dynamics (MD) simulations in explicit lipid bilayers enable modeling of protein-lipid interactions essential for membrane protein functions and regulation. The newly developed computational web tool, OPRLM (Orientations of Proteins in Realistic Lipid Membranes), automates the assembly of membrane protein structures with explicit lipids corresponding to 18 biological membrane types with symmetric or asymmetric lipid distributions, as well as 5 types of two-component lipid bilayers with varying cholesterol content. Built upon the CHARMM-GUI toolset and the PPM method, OPRLM simplifies the setup of complex simulation system involving integral and/or peripheral membrane proteins with explicit lipid mixtures and generates all necessary files for subsequent all-atom MD simulations. OPRLM has successfully generated protein-membrane systems for 286 tested protein structures in various biomembranes, including 138 structures containing ligands. The OPRLM database, an advanced successor of the OPM database, includes explicit protein-lipid systems for tested proteins in their native biomembranes. It provides coordinates of integral and peripheral membrane proteins from the Protein Data Bank embedded in planar or curved implicit lipid bilayers. Additionally, it includes the classification of proteins into types, superfamilies, and families, along with the information on intracellular localizations and membrane topology and visualization options. The OPRLM web tool and the database are publicly accessible at https://oprlm.org.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.