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58 projects in result set. Displaying 20 per page. Projects sorted by alphabetical order.
<1> <2> <3>
OpenMM
- OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It
provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes.
<b>NEED HELP?</b> Check out the discussion forums under <a href="https://simtk.org/forums/viewforum.php?f=161">Public Forums</a> and the material from our workshops under <a href="https://simtk.org/project/xml/downloads.xml?group_id=161">Downloads</a>.
<b>GET STARTED QUICKLY:</b> Tutorials and sample scripts to run OpenMM are available in the <a href="http://wiki.simtk.org/openmm/VirtualRepository">OpenMM Code Repository</a>.
<b>SOURCE CODE:</b> The source code for OpenMM is available under <a href="https://simtk.org/project/xml/downloads.xml?group_id=161">Downloads</a> and also from the <a href="http://www.github.com/SimTk/openmm">Github Source Code Repository</a>.
<b>BENCHMARKS:</b> A collection of <a href="http://wiki.simtk.org/openmm/Benchmarks">benchmarks</a> is available to show the performance of OpenMM simulating a variety of molecular systems.
<b>CITING OPENMM:</b> Any work that uses OpenMM should cite the papers listed on the <a href="https://simtk.org/project/xml/publications.xml/?group_id=161">Publications</a> page. | |
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Registered: 2006-11-16 18:27 |
OpenMM Zephyr
- <b><i>OpenMM Zephyr has been deprecated. We invite you instead to explore the OpenMM Script Builder web application, which provides a similar functionality. </i></b>With pull-down menus and error checking, you can easily generate a script to run your simulation on OpenMM. Access the OpenMM Script Builder at http://builder.openmm.org. Read more about the OpenMM Script Builder and running scripts within OpenMM in Chapter 4 of the OpenMM Users' Guide at http://openmm.org.
OpenMM Zephyr is a molecular simulation application for studying molecular dynamics of proteins, RNA, and other molecules. Zephyr guides the user through a work flow for setting up and running a specialized version of the molecular dynamics application gromacs. This version of gromacs uses the OpenMM API for GPU-accelerated molecular simulations. | |
Registered: 2008-10-21 17:09 |
Statistical analysis of conformational ensembles
- This project provides computational tools and methods to analyze conformational ensembles of biomolecules, as well as their assemblies, such as those obtained from molecular simulations.
(A) PROTEINS: The molecular understanding of the functional regulation of proteins requires assessment of various states, including active and inactive states, as well as their interdependencies. For several proteins, their various states can be distinguished from each other on the basis of their minimum energy 3D structures. For many other proteins, like GPCRs, PDZ domains, nuclear transcription factors, heat shock proteins, T-cell receptors and viral attachment proteins, their states can be distinguished categorically from each other only when their finite-temperature conformational ensembles are considered alongside their minimum-energy structures. We are developing tools/methods for:
(A1) Direct comparison of conformational ensembles - The traditional approach to compare two or more conformational ensembles is to compare their respective summary statistics. This approach is, however, prone to artifactual bias, as data is compared after dimensionality reduction. The proper way to compare ensembles is to compare them directly with each other and prior to any dimensionality reduction. g_ensemble_comp is a tool we have developed that does just that and reports the difference between ensembles in terms of a true metric defined by the zeroth law of thermodynamics.
(A2) Prediction of allosteric signaling networks - method under development.
(B) LIPID MEMBRANES: The surface area of a lipid bilayer is related fundamentally to many other observables, such as thermal phase transitions and domain formation in mixed lipid bilayers. We have developed g_tessellate_area to compute the 3D surface area of a bilayer using Delunay tessellation. | |
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Activity Percentile: 93.89 Registered: 2015-09-15 17:52 |
Predicting allosteric communication in myosin via a conserved residue pathway
- This project contains the AlloPathFinder application that allows users to compute likely allosteric pathways in proteins. The underlying assumption is that residues participating in allosteric communication should be fairly conserved and that communication happens through residues that are close in space.
The initial application for the code provided was to study the allosteric communication in myosin. Myosin is a well-studied molecular motor protein that walks along actin filaments to achieve cellular tasks such as movement of cargo proteins.
It couples ATP hydrolysis to highly-coordinated conformational changes that result in a power-stroke motion, or ''walking'' of myosin. Communication between a set of residues must link the three functional regions of myosin and transduce energy: the catalytic ATP binding region, the lever arm, and the actin-binding domain. We are investigating which residues are likely to participate in allosteric communication pathways. | |
Registered: 2007-01-09 18:30 |
Topological Methods for Exploring Low-density States in Folding Pathways
- In this paper, we develop a computational approach to explore the relatively low populated transition or intermediate states in biomolecular folding pathways based on a topological data analysis tool, Mapper. We applied Mapper to simulation data from large-scale distributed computing to provide structural evidence on multiple intermediate states of the unfolding and refolding of an RNA hairpin with a GCAA tetraloop. This project contains Mapper, the RNA conformations (in contact map format), and instructions to reproduce results from this paper.
<b> Motivation: </b> Characterization of transient intermediate or transition states is crucial for the description of biomolecular folding pathways, which is however difficult in both experiments and computer simulations. Such transient states are typically of low population in simulation samples. Even for simple systems such as RNA hairpins, recently there are mounting debates over the existence of multiple intermediate states.
<b> More about Mapper and the computational approach </b> The method is inspired by the classical Morse theory in mathematics which characterizes the topology of high dimensional shapes via some functional level sets. In this paper we exploit a conditional density filter which enables us to focus on the structures on pathways, followed by clustering analysis on its level sets, which helps separate low populated intermediates from high populated uninteresting structures.
The method is effective in dealing with high degree of heterogeneity in distribution, capturing structural features in multiple pathways, and being less sensitive to the distance metric than nonlinear dimensionality reduction or geometric embedding methods. The methodology described in this paper admits various implementations or extensions to incorporate more information and adapt to different settings, which thus provides a systematic tool to explore the low density intermediate states in complex biomolecular folding systems. | |
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Activity Percentile: 83.97 Registered: 2008-12-10 00:53 |
Adun: high performance productivity molecular simulations code
- Objectives
Adun is a new extendible molecular simulation program that also includes data management and analysis capabilities. What follows is an overview of our main aims for the 1.0 version of our software. The current stable version is 0.81. For information on the specific features of each release see the Status section.
Description
The Adun molecular simulation application has been designed from the ground up to cater for a broad range of users and needs, from computational chemists to experimental biologists. Adun provides advanced algorithms and protocols for molecular simulation which can be accessed from an intuitive user interface but also from a more flexible programmatic level. It is built on the Adun framework which is a powerful library for creating and manipulating simulations. However it goes beyond just performing simulations by incorporating tools for analysis and management of simulation data aswell as providing mechanisms that allow the easy extension of its abilities. In many senses Adun is simply a structure that can incorporate any molecular simulation tools allowing it almost unlimited potential for growth.
Innovative Aspects
Data analysis features are extendible through plugins.
Control of a simulation can also be handled by plugins.
AdunKernel library provides a high level interface for creating, controlling and manipulating simulations
The basic libraries are scriptable.
Scripts can also run in the context of the running program e.g. Interact with live objects, automated common tasks etc.
Tightly integrated with a graphical user interface.
Data management features allows browsing, searching and grouping of various types of simulation data.
Data storage can be augmented through SQL databases allowing distributed data sharing.
Force Field independent – Adun is not coupled to any one force field and it can be extended to use any existing force field (aswell as new ones)
Advantages
Adun seeks to eliminate two of the barriers to productivity that exist with current simulation packages.
High Perfomance Productivity
The plugin & scripting capabilities coupled with the rigorous structure of the Adun framework allow for rapid implementation of new protocols and features. Moreover the implementation and distribution of these features is not tied to the main Adun distribution. New plugins and scripts can be uploaded by developers anywhere to the Adun website and thus users can benefit immediately from them.
Data management
Many current simulators leave managing their inputs and output to the user. However raw simulation data and subsequent data derived from it can have complex inter-relationships (between themselves and with the output of other simulations). Keeping track and accessing all this data is a time consuming and difficult task – a burden which Adun removes from the user. However Adun goes beyond data management as it can be augmented through the use of SQL databases. Not only does this provide more advanced storage solutions it also allows browsing and manipulation of Adun data residing in remote databases. This expands the amount of data available for analysis aswell as allowing collaboration through a single interface. | |
Activity Percentile: 77.48 Registered: 2009-07-20 20:27 |
Molecular Simulation Trajectories Archive of a Villin Variant
- Molecular dynamics (all-atom, explicit solvent) simulations were performed on a set of nine unfolded conformations of the fastest-folding protein yet discovered, a variant of the villin headpiece subdomain (HP-35 NleNle).
The simulations were generated using a new distributed computing method utilizing the symmetric multiprocessing paradigm for individual nodes of the "Folding@home" distributed computing network. This technology has enabled the generation of hundreds of trajectories each on a timescale comparable to the experimental folding time, revealing kinetic complexity not resolved in current experimental data. | |
Registered: 2008-04-08 20:20 |
ProtoMol
- ProtoMol is an object-oriented, component based, framework for molecular dynamics (MD) simulations. The framework supports the CHARMM 19 and 28a2 force fields and is able to process PDB, PSF, XYZ and DCD trajectory files. It is designed for high flexibility, easy extendibility and maintenance, and high performance demands, including parallelization. The technique of multiple time-stepping is used to improve long-term efficiency. The use of fast electrostatic force evaluation algorithms like Ewald, particle Mesh Ewald (PME), and Multigrid (MG) summation further enhances performance. Longer time steps are possible using MOLLY, Langevin Molly and Hybrid Monte Carlo, Nose-Hoover, and Langevin integrators.
<b>Key Features of ProtoMol 3.0 (available Summer 2009):</b>
1) Interface to OpenMM, an MD library with NVIDIA and ATI general purpose GPU support. OpenMM supports AMBER force fields and Generalized-Born implicit solvent.
2)Python bindings offered as MDLab, which allow for prototyping of high level sampling protocols, new integrators, and new force calculations in Python.
3) Coarse grained normal mode analysis (CNMA), which provides a scalable O(N9/5) time and O(N3/2) memory diagonalization. CNMA approximates low frequency modes very well.
4) Normal Mode Langevin (NML) dynamics, which uses CNMA to periodically compute low frequency bases for propagation of dynamics, while fast modes are minimized to their equilibrium position. NML allows timesteps of 100 fs and more for even small proteins (> 30 residues) with real speedups that are about a third of the timestep used.
5) Full checkpointing support, which simplifies use in distributed computing platforms such as Condor or Folding@Home. | |
Activity Percentile: 63.74 Registered: 2009-05-28 17:47 |
Simbody: Multibody Physics API
- This project is a SimTK toolset providing general multibody dynamics capability, that is, the ability to solve Newton's 2nd law F=ma in any set of generalized coordinates subject to arbitrary constraints. (That's Isaac himself in the oval.) Simbody is provided as an open source, object-oriented C++ API and delivers high-performance, accuracy-controlled science/engineering-quality results.
Simbody uses an advanced Featherstone-style formulation of rigid body mechanics to provide results in Order(<em>n</em>) time for any set of <em>n</em> generalized coordinates. This can be used for internal coordinate modeling of molecules, or for coarse-grained models based on larger chunks. It is also useful for large-scale mechanical models, such as neuromuscular models of human gait, robotics, avatars, and animation. Simbody can also be used in real time interactive applications for biosimulation as well as for virtual worlds and games.
This toolset was developed originally by Michael Sherman at the Simbios Center at Stanford, with major contributions from Peter Eastman and others. Simbody descends directly from the public domain NIH Internal Variable Dynamics Module (IVM) facility for molecular dynamics developed and kindly provided by Charles Schwieters. IVM is in turn based on the spatial operator algebra of Rodriguez and Jain from NASA's Jet Propulsion Laboratory (JPL), and Simbody has adopted that formulation.
<b>SOURCE CODE:</b> Simbody is distributed in source form. The source code is maintained at <a href="https://www.github.com/simbody">GitHub</a>. You can get a zip of the latest stable release <a href="https://github.com/simbody/simbody/releases">here</a>, then build it on your Windows, Mac OSX, or Linux machine (you will need CMake and a compiler).
You can also clone the git repository and build the latest development version <a href="https://github.com/simbody/simbody">here</a>; the repository URL is https://github.com/simbody/simbody.git. If you would like to contribute bug fixes, new code, documentation, examples, etc. to Simbody (and we hope you will!), please fork the repository on GitHub and send pull requests.
If you are new to git, you may want to start with GitHub's <a href="https://help.github.com/categories/54/articles">Bootcamp tutorial</a>. | |
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Registered: 2005-07-26 19:52 |
MSMBuilder
- MSMBuilder is an open source software package for automating the construction and analysis of Markov state models (MSMs). It is primarily written in the python programming language with C extensions for the most time consuming routines.
MSMs are a powerful means of modeling the structure and dynamics of molecular systems, like proteins. An MSM is essentially a map of the conformational space a molecule explores. Such models consist of a set of states and a matrix of transition probabilities (or, equivalently, transition rates) between each pair of states. Intuitively, the states in an MSM can be thought of as corresponding to local minima in the free energy landscape that ultimately determines a molecule’s structure and dynamics.
MSMBuilder includes tools for
- Constructing an MSM from a set of computer simulations (typically molecular dynamics simulations in standard formats like xtc, dcd, and pdb)
- Validating statistical properties of MSMs
- Mimicking various experimental protocols to allow a quantitative comparison with experiments
- Driving efficient simulations via adaptive sampling (which decides where new simulations should be run to minimize statistical uncertainty in a model)
<p style="font-size:20px">For more information, including the latest releases, see our website at</p><p style="font-size:20px; text-align:center; font-weight:600;"><a href="http://msmbuilder.org">MSMBuilder.org</a></p> | |
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Registered: 2008-11-26 04:53 |
OpenMM Workshop February 2009
- Simbios is holding a two-day workshop on February 12 and 13 to introduce programmers and scientists to two important releases that will be made available mid January on Simtk.org by the Protein Folding group.
1) OpenMM, a high-performance, extensible library written in C++ for executing molecular dynamics (MD) simulations on high performance computer architectures, such as GPUs. Significant performance speed ups of over 100x were achived in some cases using OpenMM.*
Reference code for OpenMM was released in September 08. The January release includes a version of Gromacs that uses OpenMM and hence benefits from the speed-up afforded by executing portions of the code on recent versions of NVIDIA or ATI GPUs. The current release supports implicit solvent models, with explicit solvent models to be incorporated into the next release.
2) OpenMM Zephyr, an application that uses Gromacs with OpenMM, and is designed to allow MD novices run Molecular Dynamics simulations and visualize them with VMD.
At the workshop, you will hear from:
-Experts in molecular dynamics and
-Representatives from ATI and NVIDIA about their GPU architectures and future plans | |
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Registered: 2009-01-22 01:47 |
Solvated alanine dipeptide - Thermodynamics and kinetics datasets
- This project is a collection of datasets of the alanine dipeptide (more specifically, terminally-blocked alanine peptide) in explicit solvent. These datasets cover both thermodynamic simulations (parallel tempering) and kinetic simulations (Hamiltonian dynamics trajectories) useful for testing algorithms analyzing the thermodynamics and kinetics of biomolecular systems. This model system has already been used in several research papers. | |
Activity Percentile: 47.33 Registered: 2008-05-22 02:17 |
LOOS: Lightweight Object Oriented Structure Library
- LOOS, the Lightweight Object Oriented Structure library, is a C++ library intended to aid the rapid development of new analysis tools for molecular simulation data. Although it is written in C++ for better performance, one of the goals of LOOS is to reproduce the feel of developing in a higher-level scripting language. | |
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Activity Percentile: 45.80 Registered: 2009-09-19 18:00 |
Climber: a non-linear protein trajectory morphing method
- We present a new morphing method that does not move linearly and can therefore go around high energy barriers, and which can produce different trajectories between the same two starting points. The input are two protein conformations (an initial and final conformation) and an alignment that will define which inter-residue distances are restrained to reach the final structure. | |
Activity Percentile: 44.27 Registered: 2008-08-15 21:20 |
Data for Exacycle GPCR paper on cloud-based simulations
- This project provides links to the GPCR trajectory data used for the analysis in the paper on cloud-based simulations on Google Exacycle. The data is available for download and can be used freely by anyone. | |
Activity Percentile: 37.40 Registered: 2013-12-13 19:27 |
PyOpenMM
- PyOpenMM is a python API that wraps the OpenMM library. OpenMM is a library that provides tools for performing GPU accelerated molecular modeling simulations.
<b>NOTE:</b> With the release of OpenMM 4.0, many parts of PyOpenMM have been incorporated into OpenMM so PyOpenMM downloads will no longer be maintained separately (The PyOpenMM subversion repository is still active and up-to-date, though).
See the OpenMM project for OpenMM related details: https://simtk.org/home/openmm
<b>Python Unit System:</b> PyOpenMM uses a python unit system to manage quantities sent to, and returned from OpenMM. See the following link for details: https://simtk.org/home/python_units
<b>Zander and Other Utilities:</b> The PyOpenMM download includes a number of other utilities, such as Zander (https://simtk.org/home/zander) which reads AMBER/Sander input files and uses PyOpenMM to run molecular dynamics simulations. | |
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Registered: 2009-03-16 19:22 |
OpenMM March 2012 Workshop: Rapid MD Prototyping & Simulations on GPUs
- OpenMM is open-source software that enables molecular dynamics (MD) simulations to be accelerated on high performance computer architectures. It has demonstrated speed ups for both implicit solvent and explicit solvent simulations on graphics processing units (GPUs) (see benchmarks at http://wiki.simtk.org/openmm/Benchmarks).
With the new application layer in its recent 4.0 release, OpenMM allows non-programmers to easily and quickly run MD simulations and develop custom algorithms on GPUs, while continuing to enable programmers to integrate OpenMM into their own programs.
This workshop is designed for those interested in accelerating MD simulations on GPUs and/or developing new MD algorithms that can automatically be implemented and accelerated on GPUs. No programming background is required, though programming topics will also be covered for those who are interested in them.
During the workshop, participants will gain hands-on experience using OpenMM's new application layer and application programming interface (API). They will learn to:
<ul>
<li>Set up and run an MD simulation on a GPU using both PDB and AMBER files </li>
<li>Create a custom force to apply to their simulations </li>
<li>Customize simulations through Python scripting </li>
</ul>
They will also have time to work with the OpenMM development team on their own research project. | |
Registered: 2012-02-29 19:29 |
ForceBalance : Systematic Force Field Optimization
- ForceBalance is free software for force field optimization.
It facilitates the development of more accurate force fields using a systematic and reproducible procedure.
ForceBalance is highly versatile and can optimize nearly any set of parameters using experimental measurements and/or ab initio calculations as reference data.
<b>SOURCE CODE:</b> For the newest features, visit the GitHub source code repository at https://github.com/leeping/forcebalance.
The SVN repository on the left frame is an outdated archive.
<b>RELEASES:</b> Stable versions of the code updated once every few months. Click "Releases" on the left frame for the most recent release and notes.
<b>CONTACT:</b> Please contact me (Lee-Ping, right frame) if you have questions or comments! | |
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Registered: 2011-12-20 17:04 |
ViewCommonPaths Application
- The ViewCommonPaths program helps to simultaneously visualize a set of numeric sequences that have the same start and end elements by drawing them into a common directed acyclic graph (DAG). In particular, ViewCommonPaths helps to simultaneously visualize a set of allosteric communication paths with the same start and end residues. Given a set of allosteric paths (each a sequence of residues), ViewCommonPaths creates a DAG from the set of individual pathways and allows a quick visual analysis of these pathways and the relationships among the residues along these paths. | |
Activity Percentile: 23.66 Registered: 2008-09-16 04:02 |
SimTK Core Toolset (obsolete project)
- Prior to June, 2011 this project was used to distribute the Simbios-developed Simbody and Molmodel packages in the SimTK biosimulation toolkit. These are now distributed separately from the Simbody and Molmodel projects (https://simtk.org/home/simbody, https://simtk.org/home/molmodel). Please use those projects instead of this one.
The other major component of SimTK is the GPU-accelerated molecular dynamics package OpenMM, see https://simtk.org/home/openmm if you are interested.
<b>The text below refers to the pre-June, 2011 packaging and has been superseded as described above.</b>
<b><i>SimTK Core subprojects</i></b> This SimTK Core project collects together all the binaries needed for the various SimTK Core subprojects. These include Simbody, Molmodel, Simmath (including Ipopt), Simmatrix, CPodes, SimTKcommon, and Lapack. See the individual projects for descriptions.
<b><i>SimTK overview</i></b>
SimTK brings together in a robust, convenient, open source form the collection of highly-specialized technologies necessary to building successful physics-based simulations of biological structures. These include: strict adherence to an important set of abstractions and guiding principles, robust, high-performance numerical methods, support for developing and sharing physics-based models, and careful software engineering.
<b><i>Accessible High Performance Computing</i></b><br/>
We believe that a primary concern of simulation scientists is performance, that is, speed of computation. We seek to build valid, approximate models using classical physics in order to achieve reasonable run times for our computational studies, so that we can hope to learn something interesting before retirement. In the choice of SimTK technologies, we are focused on achieving the best possible performance on hardware that most researchers actually have. In today's practice, that means commodity multiprocessors and small clusters.
The difference in performance between the best methods and the do-it-yourself techniques most people use can be astounding—easily an order of magnitude or more. The growing set of SimTK Core libraries seeks to provide the best implementation of the best-known methods for widely used computations such as:
Linear algebra, numerical integration and Monte Carlo sampling, multibody (internal coordinate) dynamics, molecular force field evaluation, nonlinear root finding and optimization. All SimTK Core software is in the form of C++ APIs, is thread-safe, and quietly exploits multiple CPUs when they are present.
The resulting pre-built binaries are available for download and immediate use.
<b><i>Citation:</i></b> Any work that uses SimTK Core (including Simbody) should cite the following paper: Jeanette P. Schmidt, Scott L. Delp, Michael A. Sherman, Charles A. Taylor,Vijay S. Pande, Russ B. Altman, "The Simbios National Center: SystemsBiology in Motion", Proceedings of the IEEE, special issue on Computational System Biology. Volume 96, Issue 8:1266 - 1280. (2008) | |
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Registered: 2006-04-04 20:03 |
58 projects in result set. Displaying 20 per page. Projects sorted by alphabetical order.
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