General Protocol for Constructing Molecular Models of Nanodiscs

Nanodisc technology is increasingly being applied for structural and biophysical studies of membrane proteins. In this work, we present a general protocol constructing molecular models nanodiscs dynamics simulations. The written in python based on geometric equations, making it fast easy to modify, enabling automation customization silico. novelty the ability construct any scaffold protein (MSP) variant given only an input sequence. We validated tested by simulating seven different various sizes with proteins, both circularized noncircularized. properties were analyzed shown be good agreement previously reported experimental data simulation studies.