Pipelines for automating compliance-based elimination and extension (PACE2): a systematic framework for high-throughput biomolecular materials simulation workflows

Pipelines for automating compliance-based elimination and extension (PACE2): a systematic framework for high-throughput biomolecular materials simulation workflows

The formation of biomolecular materials via dynamical interfacial processes, such as self-assembly and fusion, for diverse compositions and external conditions can be efficiently probed using ensemble Molecular Dynamics (MD). However, this approach requires many simulations when investigating a larg...

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Bibliographic Details
Main Authors: Srinivas C Mushnoori, Ethan Zang, Akash Banerjee, Mason Hooten, Andre Merzky, Matteo Turilli, Shantenu Jha, Meenakshi Dutt
Format: Article
Language:English
Published: IOP Publishing 2023-01-01
Series:JPhys Materials
Subjects:
biomolecular materials modeling
biomolecular simulations
ensemble methods
software workflows
high performance computing resource management
Online Access:https://doi.org/10.1088/2515-7639/ad08d0

Internet

https://doi.org/10.1088/2515-7639/ad08d0

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