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Efficient Free Energy Simulations for Structure Based Drug Design. Edition No. 1
- ID: 1895533
- April 2008
- 116 Pages
- VDM Publishing House
The emergence of so called "superbugs", capable of resisting today's most potent antibiotics, is keeping the scientific community in an arms race to discover novel therapies. A drug often acts by binding to and inhibiting a critical enzyme in the pathogen. Designing a drug to bind tightly is a time consuming task often done at the lab bench. In the past two decades, the rapid growth of computer power has enabled alternative approaches to the problem, approaches that may revolutionize the drug design field. The algorithms make use of immense computational platforms where processors work in unison to simulate the huge biological systems under study. Additionally, the algorithms rely on smart mathematical tricks to extract useful results in a feasible length of time. In this book, the latest state-of-the-art computational tools are reviewed and several novel techniques are introduced. Tests demonstrate that these methods are predictive and can be utilized in drug design efforts. This book is addressed to institutional and academic researchers that are constantly looking for new insights and new tools to assist them in harnessing the full potential of modern computers in a wide range of applications including binding, conformation sampling, hydration, and protein folding.