The Python Macromolecular Library (mmLib) is a software toolkit and library of routines for the analysis and manipulation of macromolecular structural models, implemented in the Python programming language. It is accessed via a layered, object-oriented application programming interface, and provides
... [More] a range of useful software components for parsing mmCIF, and PDB files, a library of atomic elements and monomers, an object-oriented data structure describing biological macromolecules, and an OpenGL molecular viewer. The mmLib data model is designed to provide easy access to the various levels of detail needed to implement high-level application programs for macromolecular crystallography, NMR, modeling, and visualization. [Less]
Force Field X (FFX) is a group of open source (GPL v. 3 with Linking Exception), platform independent modules for molecular biophysics. Key methods include:
1) Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force fields
2) Particle-mesh Ewald (PME) electrostatics with
... [More] support for space group symmetry
3) Generalized Kirkwood continuum electrostatics
4) Single and Dual-Topology Orthogonal Space Random Walk (OSRW) free energy methods
5) L-BFGS, Simulated Annealing and Dead-End Elimination optimization algorithms
6) Reciprocal space refinement for X-ray and Neutron Diffraction data sets
7) Real space refinement for X-ray Diffraction, Neutron Diffraction and CryoEM data sets
8) Shared memory, cluster parallel and coprocessor based parallelization strategies [Less]
MMDB is a macromolecular coordinate library, written by Eugene Krissinel.
It supports reading and writing two file formats, PDB and mmCIF, and provides high-level tools for working with coordinate files: orthogonal-fractional coordinate transforms, generation of symmetry mates, editing the
... [More] molecular structure and some others.
Tarballs available at: ftp://ftp.ccp4.ac.uk/opensource/ [Less]
relax is a program designed for the study of molecular dynamics of organic molecules, proteins, RNA, DNA, sugars, and other biomolecules through the analysis of experimental NMR data. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE
... [More], reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model or ensemble analysis and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, and the investigation of stereochemistry. [Less]
ProDy is a free and open-source Python package for analysis and modeling of protein structural dynamics. It allows for efficient analysis of large datasets and is suitable for development or prototyping of structure-based analysis and modeling software.
Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level.
Claimed by
EPAM Systems
Analyzed about 6 hours ago
Miew is a high performance web tool for advanced visualization and manipulation of molecular structures.
Miew provides a full-featured set of tools for 3D visualization and editing of small molecules as well as large molecular complexes, including means to view, analyze, and modify the 3D
... [More] structure of a molecule. It works as a standalone HTML5 web application or integrates as a component into your web pages. The latest versions of WebGL-enabled desktop (Chrome, Firefox, Safari, Opera, Edge, IE11) and mobile (iOS, Android) browsers are supported. [Less]
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