Difference between revisions of "2020 AMBER tutorial with PDBID 3VJK"
Stonybrook (talk | contribs) (→Generating Parameters for the simulation) |
Stonybrook (talk | contribs) (→Generating Parameters for the simulation) |
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In order to utilize Amber for molecular dynamic, parameters for the bio molecules will be needed. Luckily, there have been years of parameter development so parameters for the protein do not have to worried about. However, the small ligand does not have parameters in the standard protein force field. Consequently, we will need to generate a fcmod file specific for the ligand. | In order to utilize Amber for molecular dynamic, parameters for the bio molecules will be needed. Luckily, there have been years of parameter development so parameters for the protein do not have to worried about. However, the small ligand does not have parameters in the standard protein force field. Consequently, we will need to generate a fcmod file specific for the ligand. | ||
| + | We will need to have some structures for running the simulation. This can be all stored in a directory called zzz.master. In this directory we will have the following files: | ||
| + | 3vjkFH.pdb 3VJK_hydrogen_protein.mol2 3VJK_ligand_hydrogens.mol2 | ||
| + | Please note that 3VJK_hydrogen_protein.mol2 had to be converted to a pdb using tleap because there were incapability issues that arose in a later step. To convert you do the following: | ||
| + | tleap | ||
| + | rec= loadmol2 3VJK_hydrogen_protein.mol2 | ||
| + | save rec 3vjkFH.pdb | ||
| + | quit | ||
First we will make a specific directory dedicated for the generation of the parameters for the ligand: | First we will make a specific directory dedicated for the generation of the parameters for the ligand: | ||
mkdir 000.parameters | mkdir 000.parameters | ||
Revision as of 22:58, 3 April 2020
In this tutorial, we will be modeling the dynamics of the ligand with the receptor using AMBER 16. Amber is a molecular dynamics simulation software package.
Generating Parameters for the simulation
In order to utilize Amber for molecular dynamic, parameters for the bio molecules will be needed. Luckily, there have been years of parameter development so parameters for the protein do not have to worried about. However, the small ligand does not have parameters in the standard protein force field. Consequently, we will need to generate a fcmod file specific for the ligand.
We will need to have some structures for running the simulation. This can be all stored in a directory called zzz.master. In this directory we will have the following files:
3vjkFH.pdb 3VJK_hydrogen_protein.mol2 3VJK_ligand_hydrogens.mol2
Please note that 3VJK_hydrogen_protein.mol2 had to be converted to a pdb using tleap because there were incapability issues that arose in a later step. To convert you do the following:
tleap rec= loadmol2 3VJK_hydrogen_protein.mol2 save rec 3vjkFH.pdb quit
First we will make a specific directory dedicated for the generation of the parameters for the ligand:
mkdir 000.parameters
In this directory we will run the following command:
antechamber -i ./../zzz.master/3VJK_ligand_hydrogens.mol2 -fi mol2 -o 3vjk_ligand_antechamber.mol2 -fo mol2 -at gaff2 -c bcc -rn LIG -nc 2
Build system with TLeap
https://ringo.ams.stonybrook.edu/images/5/54/3vjk_wet_10.jpg
https://ringo.ams.stonybrook.edu/images/c/c2/3vjk_solvated_wet8.jpg
