Nathan R. Kern

1. Introduction Click to copy section linkSection link copied! Membrane proteins, such as G protein-coupled receptors (GPCRs), are key targets in drug development. (1) However, studying these proteins is challenging due to their localization and limited expression within the membrane. (2,3) Therefore, reliable methods for extracting and characterizing membrane proteins to determine their structure and function are essential for drug design and target discovery.

1. Introduction Click to copy section linkSection link copied! Membrane proteins, such as G protein-coupled receptors (GPCRs), are key targets in drug development. (1) However, studying these proteins is challenging due to their localization and limited expression within the membrane. (2,3) Therefore, reliable methods for extracting and characterizing membrane proteins to determine their structure and function are essential for drug design and target discovery.

Abstract Atomic-scale molecular modeling and simulation are powerful tools for computational biology. However, constructing models with large, densely packed molecules, non-water solvents, or with combinations of multiple biomembranes, polymers, and nanomaterials remains challenging and requires significant time and expertise. Furthermore, existing tools do not support such assemblies under the periodic boundary conditions (PBC) necessary for molecular simulation.