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基于代理的复杂分子系统建模。

Agent-Based Modeling of Complex Molecular Systems.

机构信息

Department of Computer Science, University of Sheffield, Sheffield, UK.

Department of Infection, Immunity and Cardiovascular Disease, University of Sheffield, Sheffield, UK.

出版信息

Methods Mol Biol. 2022;2399:367-391. doi: 10.1007/978-1-0716-1831-8_15.

Abstract

The seamless integration of laboratory experiments and detailed computational modeling provides an exciting route to uncovering many new insights into complex biological processes. In particular, the development of agent-based modeling using supercomputers has provided new opportunities for highly detailed, validated simulations that provide the researcher with greater understanding of these processes and new directions for investigation. This chapter examines some of the principles behind the powerful computational framework FLAME and its application in a number of different areas with a more detailed look at a particular signaling example involving the NF-κB cascade.

摘要

实验室实验与详细计算建模的无缝集成为揭示复杂生物过程的许多新见解提供了令人兴奋的途径。特别是,使用超级计算机的基于代理的建模的发展为高度详细、经过验证的模拟提供了新的机会,这些模拟为研究人员提供了对这些过程的更深入理解,并为进一步研究提供了新的方向。本章探讨了强大的计算框架 FLAME 的一些原理及其在多个不同领域的应用,并用一个特定的信号转导示例(涉及 NF-κB 级联)更详细地介绍了它。

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