Molecular Dynamics Simulations of Protein Aggregation: Protocols for Simulation Setup and Analysis with Markov State Models and Transition Networks
Suman Samantray, Wibke Schumann, Alexander-Maurice Illig, Martín Carballo‐Pacheco, Arghadwip Paul, Bogdan Barz, Birgit Strodel
Topics & Concepts
OligomerProtein aggregationMolecular dynamicsAmyloid (mycology)Amyloid fibrilAmyloid βComputer scienceChemistryMarkov chainNanotechnologyBiophysicsComputational biologyBiologyComputational chemistryMaterials scienceBiochemistryMachine learningMedicinePathologyDiseaseInorganic chemistryOrganic chemistryAlzheimer's disease research and treatmentsProtein Structure and DynamicsBioinformatics and Genomic Networks