Computational Modeling of Biomolecular Interactions

Methods and Applications

Comprehensive simulation methods for studying biomolecular interactions and drug design

Understanding how proteins interact with ligands, peptides, and nucleic acids requires sophisticated computational approaches. Computational Modeling of Biomolecular Interactions: Methods and Applications delivers authoritative coverage of simulation techniques for characterizing interaction structures, energetics, kinetics, pathways, and mechanisms. Expert contributors provide both theoretical foundations and practical applications for researchers investigating molecular recognition and drug binding.

The book covers quantum mechanics/molecular mechanics (QM/MM), molecular docking, Brownian dynamics, molecular dynamics (MD), and enhanced sampling methods including supervised MD, dissipation-corrected targeted MD, weighted ensemble, replica exchange, metadynamics, Gaussian accelerated MD, and more. De