CHARMM-GUI Multicomponent Assembler for Modeling and Simulation of Complex Multicomponent Systems
Nathan R Kern1, Jumin Lee2, Yeol Kyo Choi2
1Department of Computer Science & Engineering, Lehigh University, Bethlehem, PA, USA.
Biorxiv : the Preprint Server for Biology
|September 11, 2023
Summary
CHARMM-GUI
Area of Science:
- Computational biology
- Biophysics
- Materials science
Background:
- Atomic-scale molecular modeling is crucial for computational biology.
- Complex systems with large molecules, non-water solvents, and multiple biomaterials are challenging to model.
- Existing tools lack support for periodic boundary conditions (PBC) in complex assemblies.
Conclusions:
- Multicomponent Assembler simplifies the creation of complex molecular models.
- The tool supports diverse biomolecular and materials science applications.
- It serves as a cyberinfrastructure for studying intricate molecular interactions.
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