MolAR: Memory-Safe Library for Analysis of MD Simulations Written in Rust

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Semen Yesylevskyy
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引用次数: 0

Abstract

Transition to the memory safe natively compiled programming languages is a major software development trend in recent years, which eliminates memory-related security exploits, enables a fearless concurrency and parallelization, and drastically improves ergonomics and speed of software development. Modern memory-safe programing languages, such as Rust, are currently not used for developing molecular modeling and simulation software despite such obvious benefits as faster development cycle, better performance and smaller amount of bugs. This work introduces MolAR—the first memory-safe library for analysis of MD simulations written in Rust. MolAR is intended to explore the advantages and challenges of implementing molecular analysis software in the memory-safe natively compiled language and to develop specific memory-safe abstractions for this kind of software. MolAR demonstrates an excellent performance in benchmarks outperforming popular molecular analysis libraries and tools, which makes it attractive for implementing computationally intensive analysis tasks. MolAR is freely available under Artistic License 2.0 at https://github.com/yesint/molar.

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来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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