Multi-Conformation Continuum Electrostatics
Welcome to the MCCE4 tutorial! This guide walks you through calculating electrostatic interactions from a biomolecular structure.
🚀 Get Started! MCCE4-Alpha Github
Check out the companion repository MCCE4-Tools 🔧 for additional utilities and scripts to enhance your MCCE4-Alpha workflow!
Quick Introduction:
MCCE4 is a physics-based computational program that combines continuum electrostatics with molecular mechanics to predict pKₐ values, ligand binding affinties, protonation states, and electrostatic properties of biomolecules. In this program, the protein side chain motions are simulated explicitly while the dielectric effect of solvent and bulk protein material is modeled by continuum electrostatics. This website contains the main sections to support your learning and use of MCCE4.
Installation:
Step-by-step installation designed to help new users quickly setup MCCE4.
Guide:
Comprehensive documentation covering quick start, advanced features, developer notes, and detailed explanations of all settings.
Example Projects:
Learn about some projects at the GunnerLab @CCNY using MCCE4 and its toolkits.
Contact
Need to contact us?
- Please report any issues you encounter with MCCE by Submitting an issue on Github or send an email to either:
- About the physics of MCCE: Email to Marilyn Gunner
- Technical Issues: Email to Junjun Mao
Thank You and we hope you enjoy using MCCE4!
Copyright (C) 2024 GunnerLab
This software is distributed under the terms the terms of the MIT licence