Alexander Heifetz - Quantum Mechanics in Drug Discovery

For further volumes: http://www.springer.com/series/7651

For over 35 years, biological scientists have come to rely on the research protocols and methodologies in the critically acclaimedMethods in Molecular Biologyseries. The series was the first to introduce the step-by-step protocols approach that has become the standard in all biomedical protocol publishing. Each protocol is provided in readily-reproducible step-by-step fashion, opening with an introductory overview, a list of the materials and reagents needed to complete the experiment, and followed by a detailed procedure that is supported with a helpful notes section offering tips and tricks of the trade as well as troubleshooting advice. These hallmark features were introduced by series editor Dr. John Walker and constitute the key ingredient in each and every volume of theMethods in Molecular Biologyseries. Tested and trusted, comprehensive and reliable, all protocols from the series are indexed in PubMed.

This Humana imprint is published by the registered company Springer Science+Business Media, LLC, part of Springer Nature.

The registered company address is: 1 New York Plaza, New York, NY 10004, U.S.A.

The application of quantum mechanical (QM) methods in drug discovery is becoming increasingly popular. This is largely a consequence of significant improvements in computing power/speed, which have led to advances in QM algorithm development and new applications of QM methods. Such methods are now routinely applied to many computer-aided drug discovery problems, including characterizing proteinwaterligand and proteinprotein interactions, providing estimates of binding affinities, determining ligand energies and bioactive conformations, refinement of molecular geometries, scoring docked proteinligand poses, describing molecular similarity, structureactivity relationship (SAR) analysis, and ADMET prediction. QM applications are rapidly replacing classical molecular mechanics (MM) methods because there is no need to use MM approximations when you can perform QM calculations with much higher accuracy and similar speed.

This book provides a unique overview of the QM methods, protocols, and applications used to deal with various challenges in drug discovery and structure exploration. It compares the performance of QM methods with alternative computational approaches such as molecular mechanics. Finally, the book provides an overall perspective on QM methods and their role in drug discovery. A review of these techniques will allow a diverse audience, including structural and molecular biologists, computational and medicinal chemists, pharmacologists and drug designers, to navigate through and effectively deploy these advances.

The most intelligent picture ever taken

Participants of the 5th Solvay Conference on Quantum Mechanics, 1927; 17 of the 29 attendees were or became Nobel Prize winners, including Marie Curie, who, alone among them, had won Nobel Prizes in two separate scientific disciplines.

From back to front and from left to right: Auguste Piccard, mile Henriot, Paul Ehrenfest, douard Herzen, Thophile de Donder, Erwin Schrdinger, Jules-mile Verschaffelt, Wolfgang Pauli, Werner Heisenberg, Ralph Howard Fowler, Lon Brillouin, Peter Debye, Martin Knudsen, William Lawrence Bragg, Hendrik Anthony Kramers, Paul Dirac, Arthur Compton, Louis de Broglie, Max Born, Niels Bohr, Irving Langmuir, Max Planck, Marie Skodowska Curie, Hendrik Lorentz, Albert Einstein, Paul Langevin, Charles Eugne Guye, Charles Thomson Rees Wilson, Owen Willans Richardson.