Pinned Repositories
Distance-between-center-of-mass
This is a PyMol script to calculate distance between center of mass of two proteins from a set of selected residues.
Download-Multiple-PDBs-from-Protein-Data-Bank
This is a bash-cript to download multiple PDBs from Protein Data Bank
Download-multiple-sequencesfrom-NCBI-
This is a bash-script to download multiple sequences from NCBI with genus name.
Free-energy-landscape
In this repository, we present a simple procedure to perform Free Energy landscape plots, taking results from molecular dynamics simulation.
Gromacs-GPU-installation
A bash script to install Gromacs (MP/GPU).
Molecuar-Docking-with-Autodock4
A basic step-by-step tutorial to run molecular docking.
Molecular-dyamics-protein-in-water
A tutorial to run molecular dynamics (protein in water) with Gromacs
Molecular-dynamics-Interaction-plot
Two scripts for MD interaction analysis (similar to interaction fraction on desmond).
Molecular-dynamics-proteina-ligando
An step by step procedure to perform molecualr dynamics (protein-ligand complex) with gromcas (MPI GPU)
Multiple-protein-protein-energies-interactions-with-Foldx
Multiple-protein-protein-energies-interactions-with-Foldx
tavolivos's Repositories
tavolivos/Molecular-dyamics-protein-in-water
A tutorial to run molecular dynamics (protein in water) with Gromacs
tavolivos/Molecular-dynamics-Interaction-plot
Two scripts for MD interaction analysis (similar to interaction fraction on desmond).
tavolivos/Molecuar-Docking-with-Autodock4
A basic step-by-step tutorial to run molecular docking.
tavolivos/Free-energy-landscape
In this repository, we present a simple procedure to perform Free Energy landscape plots, taking results from molecular dynamics simulation.
tavolivos/Distance-between-center-of-mass
This is a PyMol script to calculate distance between center of mass of two proteins from a set of selected residues.
tavolivos/Download-Multiple-PDBs-from-Protein-Data-Bank
This is a bash-cript to download multiple PDBs from Protein Data Bank
tavolivos/Download-multiple-sequencesfrom-NCBI-
This is a bash-script to download multiple sequences from NCBI with genus name.
tavolivos/Gromacs-GPU-installation
A bash script to install Gromacs (MP/GPU).
tavolivos/Molecular-dynamics-proteina-ligando
An step by step procedure to perform molecualr dynamics (protein-ligand complex) with gromcas (MPI GPU)
tavolivos/Multiple-protein-protein-energies-interactions-with-Foldx
Multiple-protein-protein-energies-interactions-with-Foldx
tavolivos/Virtual-screening-semi-flexible-with-Autodock-vina
This is a bash script to analyse multipe ligands in a semiflexible receptor.
tavolivos/Saving-GROMACS-trajectories-each-n-nanosecons
This script save GROMACS trajectories, independently, each "n" nanoseconds (e.g. each 1, 5, 10 ns, etc.). This is useful to avoid losses when files are damage for any kind of interruptions. It is also possible to restar the simulation from the last ns run.
tavolivos/The-Ligand-PATH
A TCL script to draw the ligand path along a molecular dynamics simulation.
tavolivos/Binding-Energy-Frecuency
A python script to plot frecuencies of Binding energies obtained from virtual screening assays.
tavolivos/Correlations
Linear-Pearson
tavolivos/Microalgae-plots
A repository for making representations of microalgae cultures.
tavolivos/obabel-drawing-2D-molecules
A bash script to draw 2D molecules (drugs) using Open Babel.
tavolivos/PCA-vmd-render
A basic TCL script to render PCA images from molecular dynamics simulations.
tavolivos/RMSD-plot---MATPLOTLIB
This is a basic python cript to plot RMSD from MD simulations.