Pinned Repositories
aakognole.github.io
annapurna
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
build-a-psf
Builds CHARMM PSF, CRD and PDB files for a given residue name.
charmm_cmap_inversion
DihedralScanner
to perform potential energy scan for a dihedral using charmm and psi4
drude_prepper_analysis
Analysis scripts for the CHARMM GUI Drude Prepper Paper
LigPrepper
Prepare a 3D SDF file from SMILES for a ligand
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
rna-mg-predictor
Prediction of magnesium binding sites in RNA molecules using GCMC/MD (Updated version: https://github.com/mackerell-lab/GCMC_PME)
toppar_drude
aakognole's Repositories
aakognole/rna-mg-predictor
Prediction of magnesium binding sites in RNA molecules using GCMC/MD (Updated version: https://github.com/mackerell-lab/GCMC_PME)
aakognole/drude_prepper_analysis
Analysis scripts for the CHARMM GUI Drude Prepper Paper
aakognole/LigPrepper
Prepare a 3D SDF file from SMILES for a ligand
aakognole/build-a-psf
Builds CHARMM PSF, CRD and PDB files for a given residue name.
aakognole/DihedralScanner
to perform potential energy scan for a dihedral using charmm and psi4
aakognole/aakognole.github.io
aakognole/annapurna
AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.
aakognole/charmm_cmap_inversion
aakognole/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
aakognole/toppar_drude
aakognole/COVID-19
Novel Coronavirus (COVID-19) Cases, provided by JHU CSSE
aakognole/making-it-rain
Cloud-based molecular simulations for everyone
aakognole/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
aakognole/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
aakognole/osmp-calc
Osmotic Pressure Calculation
aakognole/ParmEd
Parameter/topology editor and molecular simulator
aakognole/pdb-survey-pyranose-sugar-ring-dihedral
A survey of PDB database pyranose sugar ring dihedrals
aakognole/scripts_archive
aakognole/SimAnaRep
This Repository will have python program which help a medicinal
aakognole/toolset
MMTSB Tool Set