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7 projects in result set.
Whole-Cell Computational Model of Mycoplasma genitalium
- The goal of this project was to develop the first detailed, "whole-cell" computational model of the entire life cycle of living organism, <i>Mycoplasma genitalium</i>. The model describes the dynamics of every molecule over the entire life cycle and accounts for the specific function of every annotated gene product.
We anticipate that whole-cell models will be critical for synthetic biology and personalized medicine. Please see the project website <a href="http://wholecell.org">wholecell.org</a> and the Downloads page to explore the whole-cell knowledge base and simulations and obtain the model code. | |
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Registered: 2012-01-24 03:21 |
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 |
Computational Analysis of Kinase Selectivity using Structural Knowledge
- Here, we present a knowledge-based approach to profile kinase selectivity based on the similarity between drug binding microenvironments. To allow large-scale kinase site similarity profiling, we have created a kinome structure database consisting of 5000 inhibitor-binding pockets from 187 unique human kinase crystal structures. | |
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Registered: 2017-04-18 20:03 |
Application for the simulation of the prosthetic gait
- This application has a dataset belonging to macha prosthetic patterns , in which the angle of the socket and prosthetic foot is changed.
It focuses on patients with transtibial amputation and uses opensim in MATLAB libraries to link and generate a model for opensim , based on data captured from a measuring TECHNAID brand. | |
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Registered: 2016-08-24 14:21 |
HTMD - High Throughput Molecular Dynamics
- In a single script, it is possible to plan an entire computational experiment, from manipulating PDBs, building, executing and analyzing simulations, computing Markov state models, kinetic rates, affinities and pathways.
See more information on <a href="https://www.htmd.org/">https://www.htmd.org</a>.
HTMD Forum: <a href="https://forum.htmd.org/">https://forum.htmd.org</a>
We are also on Github: <a href="https://github.com/Acellera/htmd">https://github.com/Acellera/htmd</a>
Report issues on: <a href="https://github.com/Acellera/htmd/issues">https://github.com/Acellera/htmd/issues</a> | |
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Registered: 2016-05-13 07:45 |
In Silico Liver (ISL) - Multi-level, multi-attribute model mechanisms
- The ISL project consists of a body of Java code used and reused for exploring hypothetical liver mechanisms. The codebase is designed to allow for multiple distinct use cases and experimental designs, some of which we've published already. The scale/resolution of focus changes depending on the use case/experiment being considered. Typically, the hypothetical mechanism is finer grained than the falsifcation/validation data available. Much of the published work focuses on intracellular mechanisms, which requires the cellular and tissue contexts to be defined according to the literature. | |
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Registered: 2014-03-17 18:37 |
3D Numerical Investigation of Endothelial Shear Stress in Arteries
- 3D numerical investigation of endothelial shear stress in coronary arteries. | |
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Activity Percentile: 0.00 Registered: 2015-11-30 13:34 |