Schlick Molecular Modeling and Simulation

An Interdisciplinary Guide
Erscheinungsjahr 2013
ISBN: 978-0-387-22464-0
Verlag: Springer US
Format: PDF
Kopierschutz: 1 - PDF Watermark

E-Book, Englisch, Band 21, 635 Seiten, eBook

Reihe: Interdisciplinary Applied Mathematics

Science is a way of looking, reverencing. And the purpose of all science, like living, which amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas for the name of God, the stockpiling of brutal efficiency, accomplishing the sadistic myth of progress. The purpose of science is to revive and cultivate a perpetual state of wonder. For nothing deserves wonder so much as our capacity to experience it. Roald Hoffman and Shira Leibowitz Schmidt, in Old Wine, New Flasks: Re. flections on Science and Jewish Tradition (W. H. Freeman, 1997). Challenges in Teaching Molecular Modeling This textbook evolved from a graduate course termed Molecular Modeling intro duced in the fall of 1996 at New York University. The primary goal of the course is to stimulate excitement for molecular modeling research - much in the spirit of Hoffman and Leibowitz Schmidt above - while providing grounding in the discipline. Such knowledge is valuable for research dealing with many practical problems in both the acadernic and industrial sectors, from developing treatments for AIDS (via inhibitors to the protease enzyme of the human imrnunodeficiency virus, HIV-1) to designing potatoes that yie1d spot-free potato chips (via trans genic potatoes with altered carbohydrate metabolism). In the course of writing xii Preface this text, the notes have expanded to function also as an introduction to the field for scientists in other disciplines by providing a global perspective into problems and approaches, rather than a comprehensive survey.

Zielgruppe

Research

Autoren/Hrsg.

Schlick, Tamar

Inhaltsverzeichnis

1 Biomolecular Structure and Modeling: Historical Perspective.- 2 Biomolecular Structure and Modeling: Problem and Application Perspective.- 3 Protein Structure Introduction.- 4 Protein Structure Hierarchy.- 5 Nucleic Acids Structure Minitutorial.- 6 Topics in Nucleic Acids Structure.- 7 Theoretical and Computational Approaches to Biomolecular Structure.- 8 Force Fields.- 9 Nonbonded Computations.- 10 Multivariate Minimization in Computational Chemistry.- 11 Monte Carlo Techniques.- 12 Molecular Dynamics: Basics.- 13 Molecular Dynamics: Further Topics.- 14 Similarity and Diversity in Chemical Design.- Epilogue.- Appendix A. Molecular Modeling Sample Syllabus.- Appendix B. Article Reading List.- Appendix C. Supplementary Course Texts.- Appendix D. Homework Assignments.