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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F25%3A73636440" target="_blank" >RIV/61989592:15310/25:73636440 - isvavai.cz</a>

Result on the web

<a href="https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.27536" target="_blank" >https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.27536</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/jcc.27536" target="_blank" >10.1002/jcc.27536</a>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Computational Chemistry

ISSN

—

e-ISSN

1096-987X

Volume of the periodical

46

Issue of the periodical within the volume

1

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

"e27536-1"-"e27536-9"

UT code for WoS article

001372450000001

EID of the result in the Scopus database

2-s2.0-85211125103