Frontiers in Computational Chemistry

Frontiers in Computational Chemistry (Volume 8) offers a comprehensive overview of new advances in computational modeling techniques for drug discovery and development. This volume focuses on an overview of computer-aided drug design and therapy, molecular dynamics simulations and quantum mechanical calculations, while presenting some applications in computational chemistry. The edited chapters cover applications in the computational design of therapeutic peptides, protein-ligand interactions, anti-inflammatory drug design targeting the NLRP3 complex, and the study of photophysical processes. Each chapter provides theoretical explanations followed by experimental methods and current research updates.