New Chapter: Molecular Dynamics Simulations in Drug Discovery

We are excited to announce a new chapter authored by our Principal Investigator, Dr. Onur Serçinoğlu, in collaboration with external researchers Xavier C. Wezen and Ayesha Fatima, published in the Encyclopedia of Bioinformatics and Computational Biology (Second Edition).

Molecular Dynamics Simulations in Drug Discovery

This chapter provides comprehensive insights into how molecular dynamics (MD) simulations revolutionize drug discovery processes. Proteins are essential for cellular functions and are in constant motion at the atomic level. These movements in controlled environments provide crucial insights into their functions, which MD simulations and related techniques enable researchers to capture with time-dependent precision.

The chapter highlights how molecular dynamics improves the accuracy of drug binding predictions, enhancing insights into structural dynamics and binding energies. Advanced techniques like metadynamics are discussed, which aid in exploring complex protein states and cryptic binding pockets that are crucial for drug targeting.

Additionally, the chapter explores how MD simulations complement artificial intelligence (AI) models like AlphaFold, refining protein structure predictions for drug discovery applications. This comprehensive overview demonstrates the transformative role of computational approaches in modern pharmaceutical research and development.

For more details, you can read the full chapter here.