Difference between revisions of "Molecular Dynamics Simulations GLA"

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The aim of the task was to simulate the molecular dynamics of our protein. For that we used the tool [http://www.gromacs.org/ GROMACS] that has been used in the previous task, as well. Molecular dynamics are very useful to visualize the atomic movements within a protein. In our case we want to investigate, if there are differences between the molecular dynamics of the wildtype of the protein and the two mutations [[Sequence-based_mutation_analysis_GLA#I117S_.28Mutation_3.29|I117S]] and [[Sequence-based_mutation_analysis_GLA#Q283P_.28Mutation_8.29|Q283P]].
   
 
=Methods=
 
=Methods=

Revision as of 18:23, 14 August 2011

by Benjamin Drexler and Fabian Grandke

Introduction

The aim of the task was to simulate the molecular dynamics of our protein. For that we used the tool GROMACS that has been used in the previous task, as well. Molecular dynamics are very useful to visualize the atomic movements within a protein. In our case we want to investigate, if there are differences between the molecular dynamics of the wildtype of the protein and the two mutations I117S and Q283P.

Methods

Preparation

GROMACS files

Minimization

Solvent

System

Equilibration of the system

Production run

LRZ

Results/Discussion

References

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