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. Al

SUBMITTER: Kulp DW 

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

REPOSITORIES: biostudies-literature