Beast code in Giters

Abhishek Kognole's repositories

rna-mg-predictor

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

Language:ShellGPL-3.04 10

drude_prepper_analysis

Analysis scripts for the CHARMM GUI Drude Prepper Paper

Language:Rich Text Format2 30

LigPrepper

Prepare a 3D SDF file from SMILES for a ligand

Language:PythonMIT2 10

build-a-psf

Builds CHARMM PSF, CRD and PDB files for a given residue name.

Language:ShellMIT1 10

DihedralScanner

to perform potential energy scan for a dihedral using charmm and psi4

Language:Shell1 10

aakognole.github.io

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annapurna

AnnapuRNA: a scoring function for predicting RNA-small molecule interactions.

Language:PythonGPL-3.0000

charmm_cmap_inversion

Language:Jupyter Notebook010

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

Language:PythonNOASSERTION000

toppar_drude

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COVID-19

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

Language:Jupyter Notebook000

making-it-rain

Cloud-based molecular simulations for everyone

Language:Rich Text FormatMIT000

openbabel

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

Language:C++GPL-2.0000

openmm

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

Language:C++000

osmp-calc

Osmotic Pressure Calculation

Language:PythonMIT010

ParmEd

Parameter/topology editor and molecular simulator

Language:Python000

pdb-survey-pyranose-sugar-ring-dihedral

A survey of PDB database pyranose sugar ring dihedrals

Language:Python010

scripts_archive

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SimAnaRep

This Repository will have python program which help a medicinal

Language:Jupyter NotebookGPL-2.0010

toolset

MMTSB Tool Set

Language:PerlAGPL-3.0000