Titlebook: Computational Design of Membrane Proteins; Irina S. Moreira,Miguel Machuqueiro,Joana Mourão Book 2021 Springer Science+Business Media, LLC

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Molecular Dynamics Simulation of Lipid-Modified Signaling Proteinsteins will be provided, using RAS proteins as illustrative examples. Throughout the chapter, we highlight the main advantages and limitations of simulating RAS and related lipid-modified G-proteins in biomimetic membranes.

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Poor Person’s pH Simulation of Membrane Proteinss of structure and function are provided using two case studies, namely those of bioenergetic complexes: NADH dehydrogenase (complex I) and V. domain of V-type ATPase. The hybrid MCCE-MD pipeline has allowed the discovery of hydrogen bond networks, ligand binding pathways, and disease-causing mutations.