CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

Area of Science:

• Computational Biochemistry
• Biophysics
• Molecular Modeling

Background:

• CHARMM (Chemistry at HARvard Macromolecular Mechanics) has been a foundational tool in computational biochemistry and biophysics for nearly 50 years.
• Continuous advancements in experimental research and computing power necessitate updates to computational methodologies.

Purpose of the Study:

• To review significant developments in CHARMM since its last comprehensive review in 2009.
• To provide an updated overview of CHARMM's capabilities and applications in biomolecular research.

Main Methods:

• Summarizing new simulation engines and computational approaches.
• Highlighting improvements in user interfaces for enhanced accessibility.
• Detailing advancements in simulation and analysis methods across quantum mechanical, atomistic, and coarse-grained levels.
• Reviewing expanded force field coverage.

Main Results:

• Introduction of faster simulation engines.
• Development of accessible user interfaces for streamlined workflows.
• Expansion of simulation and analysis methods for diverse biomolecular systems.
• Comprehensive updates to force fields.

Conclusions:

• CHARMM continues to evolve, offering a robust platform for contemporary and emerging challenges in biomolecular systems.
• The reviewed developments enhance the utility and accessibility of CHARMM for researchers.
• CHARMM remains a vital, freely available resource for academic and nonprofit research.