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MemSurfer: Computing and Analyzing Membrane Surfaces

An efficient and versatile tool to compute and analyze membrane surfaces found in a wide variety of large-scale molecular simulations

Background

Understanding how proteins interact with membrane surfaces is important for drug discovery studies in which a drug may target a membrane protein. One of the main proteins of interest for COVID-19 antibodies is the ACE2 protein that binds to the neutral amino acid transporter B0AT1. B0AT1 sits in the membrane and understanding how movement or perturbation of that membrane might alter the binding sites available on the ACE2 protein is important in creating effective antibodies to prevent viral infection.

Technology Overview

To study the dynamics associated with membranes, LLNL scientists created MemSurfer. MemSurfer is an efficient and versatile tool to compute and analyze membrane surfaces found in a wide variety of large-scale molecular simulations. MemSurfer works independent of the

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