aakognole Goto Github PK

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

covid-19

Novel Coronavirus (COVID-19) Cases, provided by JHU CSSE

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

making-it-rain

Cloud-based molecular simulations for everyone

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

osmp-calc

Osmotic Pressure Calculation

parmed

Parameter/topology editor and molecular simulator

pdb-survey-pyranose-sugar-ring-dihedral

A survey of PDB database pyranose sugar ring dihedrals

rna-mg-predictor

Prediction of magnesium binding sites in RNA molecules using GCMC/MD (Updated version: https://github.com/mackerell-lab/GCMC_PME)

scripts_archive

simanarep

This Repository will have python program which help a medicinal

toolset

MMTSB Tool Set

toppar_drude