Computational Chemistry and Molecular Modelling Basics
Molecular Dynamics Computer Simulations of Biological Systems
Computational Design of Protein Function
Computational Enzymology: Modelling Biological Catalysts
Computational Chemistry Tools in Glycobiology: Modelling of Carbohydrate–Protein Interactions
Molecular Modelling of Nucleic Acids
Uncovering GPCR and G Protein Function by Protein Structure Network Analysis
Current Challenges in the Computational Modelling of Molecular Recognition Processes
Novel Insights into Membrane Transport from Computational Methodologies
Application of Molecular Modelling to Speed-up the Lead Discovery Process
Molecular Modelling and Simulations Applied to Challenging Drug Discovery Targets
The Polypharmacology Gap Between Chemical Biology and Drug Discovery
About this book
The rapid development of efficient computational tools has allowed researchers to tackle biological problems and to predict, analyse and monitor, at an atomic level, molecular recognition processes. This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.
Chapters from internationally renowned leaders in the field introduce concepts and discuss the impact of technological advances in computer hardware and software in explaining and predicting phenomena involving biomolecules, from small molecules to macromolecular systems. Important topics from the understanding of biomolecules to the modification of their functions are addressed, as well as examples of the application of tools in drug discovery, glycobiology, protein design and molecular recognition. Not only are the cutting-the-edge methods addressed, but also their limitations and possible future development.
For anyone wishing to learn how computational chemistry and molecular modelling can provide information not easily accessible through other experimental methods, this book will be a valuable resource. It will be of interest to postgraduates and researchers in the biological and chemical sciences, medicinal and pharmaceutical chemistry, and theoretical chemistry.
Sonsoles Martín-Santamaría completed her PhD in Organic and Pharmaceutical Chemistry in 1998 at the University Complutense of Madrid. Following postdoctoral work at Imperial College London and at the Univercity of Alcalá, she joined the University CEU San Pablo in Madrid as a "Ramón y Cajal" Researcher. Since 2012 she has been the Principal Investigator of the “Computational Chemical Biology” group at the University CEU San Pablo and, since 2014, has been a staff scientist for CIB-CSIC, Madrid.