Complete Guide from Installation to Protein-Ligand Complex Simulation
This tutorial will guide you through the installation, configuration, and basic usage of MCPRO. MCPRO is a molecular dynamics software specifically designed for protein-ligand complex simulations, combining Monte Carlo and molecular dynamics methods. It is especially suitable for drug design and protein engineering research.
# Download and install Maestro from Schrödinger official website
# Install the MCPRO module via Maestro's package manager
# Note: A valid Schrödinger license is required
Use Maestro to prepare the protein and ligand structures, and generate the required input files for MCPRO.
# Run MCPRO simulation
mcpro -i input.inp -o output.out
Use Maestro or other analysis tools to analyze the simulation results, such as binding energy, conformational changes, and hydrogen bond analysis.
MCPRO supports advanced sampling techniques such as free energy calculations and enhanced sampling for protein-ligand binding.
Use MCPRO's built-in tools to perform free energy calculations and analyze the results for drug design and protein engineering.
Molecular Dynamics
Molecular Dynamics
Molecular Dynamics