Physics-Based and Data-Driven Multiscale Modeling of the Structural Formation in Macromolecular Systems
Seiten
2024
Cuvillier Verlag
978-3-7369-7972-7 (ISBN)
Cuvillier Verlag
978-3-7369-7972-7 (ISBN)
In order to improve knowledge on macromolecular structural formation and self-assembly, this work proposes a physics-based and data-driven multiscale modeling framework capable of describing structural formation on micro-meter and milli-second scales near molecular-level precision. The framework abstracts macromolecules as anisotropic unit objects and models the interactions and environment using data-driven approaches. The models are parameterized in a bottom-up fashion and validated top-down by comparison with literature and collaborator data for self-assembly of three model system: alginate gelation, hepatitis B virus capsids, and the pyruvate dehydrogenase complex.
| Erscheinungsdatum | 18.05.2024 |
|---|---|
| Reihe/Serie | SPE-Schriftenreihe ; 25 |
| Verlagsort | Göttingen |
| Sprache | englisch |
| Maße | 170 x 240 mm |
| Themenwelt | Naturwissenschaften ► Biologie ► Genetik / Molekularbiologie |
| Schlagworte | Alginat, Alginsäure, Biopolymer • alginic acid, biopolymer, gelation • anisotropic diffusion, ion binding model, calcium • anisotropic macromolecules, assembly pathways, assembly kinetics • Assemblierungskinetik • Assemblierungspfade • Coarse-graining • Discrete Element Method, DEM • gebundene Wechselwirkung • gel, aerogel, porous nanomaterial • Grobkörnigkeit • hepatitis B core antigen, HBcAg, capsid formation • HLRS, GPU implementation, MUSEN • Ionenbindungsmodell, Kalzium, Proteine, Enzyme, multi-enzymatische Biokatalyse • Kapsidbildung, virusähnliche Partikel • Kriging, macromolecular self-assembly, structural formation simulation • machine learning, ML, supervised learning • metabolic channeling, high performance computing • metabolisches Channeling • molecular collisions, 6D intermolecular interaction potentials • Molecular Discrete Element Method, MDEM • Molecular Dynamics, MD, Langevin dynamics • multiscale modeling, molecular modeling • Multiskalenmodellierung, molekulare Modellierung, Molekulare Diskrete-Elemente-Methode • PDC, alginate • poröses Nanomaterial, anisotrope Diffusion • proteins, enzymes, multi-enzymatic biocatalysis • specialized force-fields, molecular binding, bonded interaction • spezialisierte Kraftfelder • überwachtes Lernen • virus-like particles, VLP, pyruvate dehydrogenase complex |
| ISBN-10 | 3-7369-7972-X / 373697972X |
| ISBN-13 | 978-3-7369-7972-7 / 9783736979727 |
| Zustand | Neuware |
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