Molecular Modeling Basics - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Modeling Basics write by Jan H. Jensen. This book was released on 2010-04-26. Molecular Modeling Basics available in PDF, EPUB and Kindle. Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand
Molecular Modeling
Molecular Modeling - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Modeling write by Hans-Dieter Höltje. This book was released on 2008-07-11. Molecular Modeling available in PDF, EPUB and Kindle. Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Computational Chemistry and Molecular Modeling
Computational Chemistry and Molecular Modeling - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computational Chemistry and Molecular Modeling write by K. I. Ramachandran. This book was released on 2008-05-20. Computational Chemistry and Molecular Modeling available in PDF, EPUB and Kindle. The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Understanding Molecular Simulation
Understanding Molecular Simulation - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Understanding Molecular Simulation write by Daan Frenkel. This book was released on 2001-10-19. Understanding Molecular Simulation available in PDF, EPUB and Kindle. Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Molecular Modelling for Beginners
Molecular Modelling for Beginners - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Modelling for Beginners write by Alan Hinchliffe. This book was released on 2011-08-17. Molecular Modelling for Beginners available in PDF, EPUB and Kindle. A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.
