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Structural informatics, modeling, and design with an open-source Molecular Software Library (MSL).

ABSTRACT: We present the Molecular Software Library (MSL), a C++ library for molecular modeling. MSL is a set of tools that supports a large variety of algorithms for the design, modeling, and analysis of macromolecules. Among the main features supported by the library are methods for applying geometric transformations and alignments, the implementation of a rich set of energy functions, side chain optimization, backbone manipulation, calculation of solvent accessible surface area, and other tools. MSL has a number of unique features, such as the ability of storing alternative atomic coordinates (for modeling) and multiple amino acid identities at the same backbone position (for design). It has a straightforward mechanism for extending its energy functions and can work with any type of molecules. Although the code base is large, MSL was created with ease of developing in mind. It allows the rapid implementation of simple tasks while fully supporting the creation of complex applications. Some of the potentialities of the software are demonstrated here with examples that show how to program complex and essential modeling tasks with few lines of code. MSL is an ongoing and evolving project, with new features and improvements being introduced regularly, but it is mature and suitable for production and has been used in numerous protein modeling and design projects. MSL is open-source software, freely downloadable at http://msl-libraries.org. We propose it as a common platform for the development of new molecular algorithms and to promote the distribution, sharing, and reutilization of computational methods.

SUBMITTER: Kulp DW

PROVIDER: S-EPMC3432414 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

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Structural informatics, modeling, and design with an open-source Molecular Software Library (MSL).

Kulp Daniel W DW Subramaniam Sabareesh S Donald Jason E JE Hannigan Brett T BT Mueller Benjamin K BK Grigoryan Gevorg G Senes Alessandro A

Journal of computational chemistry 20120508 20

We present the Molecular Software Library (MSL), a C++ library for molecular modeling. MSL is a set of tools that supports a large variety of algorithms for the design, modeling, and analysis of macromolecules. Among the main features supported by the library are methods for applying geometric transformations and alignments, the implementation of a rich set of energy functions, side chain optimization, backbone manipulation, calculation of solvent accessible surface area, and other tools. MSL ha ...[more]

PMID: 22565567

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Project description:BackgroundInertial measurements (IMUs) facilitate the measurement of human motion outside the motion laboratory. A commonly used open-source software for musculoskeletal simulation and analysis of human motion, OpenSim, includes a tool to enable kinematics analysis of IMU data. However, it only enables offline analysis, i.e., analysis after the data has been collected. Extending OpenSim's functionality to allow real-time kinematics analysis would allow real-time feedback for the subject during the measurement session and has uses in e.g., rehabilitation, robotics, and ergonomics.MethodsWe developed an open-source software library for real-time inverse kinematics (IK) analysis of IMU data using OpenSim. The software library reads data from IMUs and uses multithreading for concurrent calculation of IK. Its operation delays and throughputs were measured with a varying number of IMUs and parallel computing IK threads using two different musculoskeletal models, one a lower-body and torso model and the other a full-body model. We published the code under an open-source license on GitHub.ResultsA standard desktop computer calculated full-body inverse kinematics from treadmill walking at 1.5 m/s with data from 12 IMUs in real-time with a mean delay below 55 ms and reached a throughput of more than 90 samples per second. A laptop computer had similar delays and reached a throughput above 60 samples per second with treadmill walking. Minimal walking kinematics, motion of lower extremities and torso, were calculated from treadmill walking data in real-time with a throughput of 130 samples per second on the laptop and 180 samples per second on the desktop computer, with approximately half the delay of full-body kinematics.ConclusionsThe software library enabled real-time inverse kinematical analysis with different numbers of IMUs and customizable musculoskeletal models. The performance results show that subject-specific full-body motion analysis is feasible in real-time, while a laptop computer and IMUs allowed the use of the method outside the motion laboratory.

Dataset Information

Structural informatics, modeling, and design with an open-source Molecular Software Library (MSL).

Publications

Structural informatics, modeling, and design with an open-source Molecular Software Library (MSL).

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