Titlebook: Computer Simulations of Aggregation of Proteins and Peptides; Mai Suan Li,Andrzej Kloczkowski,Maksim Kouza Book 2022 Springer Science+Busi

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Computer Simulations of Aggregation of Proteins and Peptides978-1-0716-1546-1Series ISSN 1064-3745 Series E-ISSN 1940-6029

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978-1-0716-1548-5Springer Science+Business Media, LLC, part of Springer Nature 2022

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Computer Simulations of Aggregation of Proteins and Peptides

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The Conscience of the Autobiographertting up, running, and analyzing MD simulations of aggregating peptides using GROMACS. For the analysis, we provide the scripts that were developed in our lab, which allow to determine the oligomer size and inter-peptide contacts that drive the aggregation process. Moreover, we explain and provide t

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https://doi.org/10.1007/978-3-031-24012-6ly validated and benchmarked computational models, macroscopic aggregation properties can be related to the calculated thermodynamic properties at an atomic level. In this chapter, we describe a useful protocol for designing helical αS multimers, especially tetramers, and scanning the peptide–membra