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New Algorithms for Macromolecular Simulation

  • Book
  • © 2006

Overview

Part of the book series: Lecture Notes in Computational Science and Engineering (LNCSE, volume 49)

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Table of contents (19 chapters)

  1. Macromolecular Models: From Theories to Effective Algorithms

  2. Minimization of Complex Molecular Landscapes

  3. Dynamical and Stochastic-Dynamical Foundations for Macromolecular Modelling

  4. Computation of the Free Energy

  5. Fast Electrostatics and Enhanced Solvation Models

Keywords

About this book

Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.

Editors and Affiliations

  • Department of Mathematics, University of Leicester, Leicester, UK

    Benedict Leimkuhler

  • Institut nancéien de chimie moléculaire, Université Henri Poincaré - Nancy I, Vandoeuvre-lès-Nancy, France

    Christophe Chipot

  • Department of Computer Science, Cornell University, Ithaca, USA

    Ron Elber

  • Arrhenius Laboratory Division of Physical Chemistry, Stockholm University, Stockholm, Sweden

    Aatto Laaksonen

  • Laboratory of Biophysical Chemistry, University of Groningen, Groningen, The Netherlands

    Alan Mark

  • Department of Chemistry, Courant Institute of Mathematical Sciences, New York University, New York, USA

    Tamar Schlick

  • FB Mathematik und Informatik, Freie Universität Berlin, Berlin, Germany

    Christoph Schütte

  • Department of Computer Science, Purdue University, West Lafayette, USA

    Robert Skeel

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