MolAR: Memory-Safe Library for Analysis of MD Simulations Written in Rust
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F25%3A00603081" target="_blank" >RIV/61388963:_____/25:00603081 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1002/jcc.27536" target="_blank" >https://doi.org/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>
Alternative languages
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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Classification
Type
J<sub>imp</sub> - 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
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Computational Chemistry
ISSN
0192-8651
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
UT code for WoS article
001372450000001
EID of the result in the Scopus database
2-s2.0-85211125103