BEMM-GEN: A Toolkit for Generating a Biomolecular Environment-Mimicking Model for Molecular Dynamics Simulation

Understanding the influence of the cellular environment on protein conformations is crucial for elucidating protein functions within living cells. In studies using molecular dynamics (MD) simulation, carbon nanotubes and hydrophobic cages have been widely used to emulate the cellular environment ins...

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Veröffentlicht in:	Journal of chemical information and modeling 2024-10, Vol.64 (19), p.7184-7188
Hauptverfasser:	Yasuda, Takunori, Morita, Rikuri, Shigeta, Yasuteru, Harada, Ryuhei
Format:	Artikel
Sprache:	eng
Schlagworte:	Application Note Biomolecules Carbon nanotubes Chemical properties Hydrophobicity Molecular dynamics Proteins Simulation Source code
Online-Zugang:	Volltext
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