Multi-Conformation Continuum Electrostatics
Welcome to the MCCE4 tutorial! This guide walks you through calculating electrostatic interactions from a biomolecular structure.
Please Note MCCE4-Alpha and this tutorial will be frequently updated.
🎬 Let’s Get Started:
🛠️ Install Now 🚀 Run Your First Job
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.
Sample Workflows:
Workflows for running a pH or Eₕ titration, for processing microstates, and much more!
Guide:
Comprehensive documentation covering 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
Please report any issues you encounter with MCCE4 using the repository issue page
About the Physics of MCCE
- Email: Marilyn Gunner
🎉 Thank You and we hope you enjoy using MCCE4-Alpha! 💻🧪🚀
Copyright (C) 2024 GunnerLab This software is distributed under the terms the terms of the MIT licence