Bureaucrats, cc_docs_admin, cc_staff
2,773
edits
Biomolecular simulation: Difference between revisions
Jump to navigation
Jump to search
Marked this version for translation
(mark for translation) |
(Marked this version for translation) |
||
| Line 2: | Line 2: | ||
<translate> | <translate> | ||
== General == | == General == <!--T:1--> | ||
<!--T:2--> | |||
Biomolecular simulation<ref name="ARB_2012">Ron O. Dror, Robert M. Dirks, J.P. Grossman, Huafeng Xu, and David E. Shaw. "Biomolecular Simulation: A Computational Microscope for Molecular Biology." ''Annual Review of Biophysics'', 41:429-452, 2012. https://doi.org/10.1146/annurev-biophys-042910-155245</ref> is the application of molecular dynamics simulations to biochemical research questions. Processes that can be modeled include, but are not limited to, protein folding, drug binding, membrane transport, and the conformational changes critical to protein function. | Biomolecular simulation<ref name="ARB_2012">Ron O. Dror, Robert M. Dirks, J.P. Grossman, Huafeng Xu, and David E. Shaw. "Biomolecular Simulation: A Computational Microscope for Molecular Biology." ''Annual Review of Biophysics'', 41:429-452, 2012. https://doi.org/10.1146/annurev-biophys-042910-155245</ref> is the application of molecular dynamics simulations to biochemical research questions. Processes that can be modeled include, but are not limited to, protein folding, drug binding, membrane transport, and the conformational changes critical to protein function. | ||
<!--T:3--> | |||
While biomolecular simulation could be considered a sub-field of computational chemistry, it is sufficiently specialized that Compute Canada has a Biomolecular Simulations National Team that supports this area. There is nevertheless some overlap of software tools between the two fields. See [[Computational chemistry]] for an annotated list of available software packages in that area. | While biomolecular simulation could be considered a sub-field of computational chemistry, it is sufficiently specialized that Compute Canada has a Biomolecular Simulations National Team that supports this area. There is nevertheless some overlap of software tools between the two fields. See [[Computational chemistry]] for an annotated list of available software packages in that area. | ||
== Software Packages == | == Software Packages == <!--T:4--> | ||
<!--T:5--> | |||
The following software packages are available on Compute Canada's HPC resources: | The following software packages are available on Compute Canada's HPC resources: | ||
<!--T:6--> | |||
* [[GROMACS]] | * [[GROMACS]] | ||
* [[NAMD]] | * [[NAMD]] | ||
| Line 21: | Line 25: | ||
* [https://www.rosettacommons.org Rosetta] | * [https://www.rosettacommons.org Rosetta] | ||
== References == | == References == <!--T:7--> | ||
</translate> | </translate> | ||