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FreeSASA: An open source C library for solvent accessible surface area calculations.
1University Library, University of Bergen, Bergen, Norway.
F1000Research
|March 15, 2016
Summary
FreeSASA is a new open-source C library for calculating solvent accessible surface areas (SASA). It offers command-line and Python interfaces for easy integration into existing workflows.
Area of Science:
- Structural Biology
- Computational Chemistry
- Bioinformatics
Background:
- Solvent Accessible Surface Area (SASA) calculations are fundamental in structural biology.
- Existing tools often lack open-source availability and seamless integration capabilities.
Purpose of the Study:
- To introduce FreeSASA, a free-standing, open-source C library for SASA calculations.
- To provide a versatile tool for structural biology research with easy tool-chain integration.
Main Methods:
- FreeSASA implements both Lee and Richards' and Shrake and Rupley's approximations for SASA calculation.
- It offers C, command-line, and Python interfaces.
- The library is highly configurable, allowing control over molecular parameters, accuracy, and output.
Main Results:
- FreeSASA provides a stable, efficient, and well-documented solution for SASA computations.
- Its command-line interface offers comparable or superior accuracy and speed to legacy programs.
- The library has minimal dependencies, facilitating easy compilation and installation across platforms.
Conclusions:
- FreeSASA addresses the need for an open-source, integrable SASA calculation tool.
- It offers a powerful and flexible alternative for structural biology analyses.
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