💻 Software & Environment Setup
Drug Discovery & Pharmaceutical Sciences
The computational toolchain and environment used throughout Introduction to Molecular Dynamics.
Introduction molecular dynamics courseIntroduction molecular dynamics online trainingBest introduction molecular dynamics certificationIntroduction molecular dynamics for researchersIntroduction molecular dynamics hands-on workshopLearn introduction molecular dynamics
# Recommended conda environmentconda create -n dstc_env python=3.11 -yconda activate dstc_envpip install rdkit-pypi openmm mdanalysis prodyAutoDock Vina
Molecular docking & virtual screening
Molecular docking & virtual screening
GROMACS
Molecular-dynamics simulation
Molecular-dynamics simulation
RDKit
Cheminformatics & descriptor calculation
Cheminformatics & descriptor calculation
PyMOL
Structure visualisation & figures
Structure visualisation & figures
Supported OS: Linux (Ubuntu 22.04+), macOS, or Windows via WSL2.
Hardware: 16 GB RAM minimum; a CUDA GPU helps for deep-learning modules.
Earn government-registered certification in Introduction to Molecular Dynamics
e-Certificate and e-Marksheet issued on successful completion.
