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Tags: molecular dynamics

Description

Molecular dynamics is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the particles. This kind of simulation is frequently used in the study of proteins and biomolecules, as well as in materials science. More information on Molecular dynamics can be found here.

All Categories (101-120 of 127)

  1. BioMOCA Suite

    04 Feb 2008 | Tools | Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj

    Simulates ion flow through a channel.

    http://nanohub.org/resources/BMCsuite

  2. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

    13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

    In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the...

    http://nanohub.org/resources/4035

  3. Overview of Computational Nanoscience: a UC Berkeley Course

    01 Feb 2008 | Courses | Contributor(s): Jeffrey C Grossman, Elif Ertekin

    This course will provide students with the fundamentals of computational problem-solving techniques that are used to understand and predict properties of nanoscale systems. Emphasis will be placed...

    http://nanohub.org/resources/3944

  4. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

    31 Jan 2008 | Online Presentations | Contributor(s): Oleg Prezhdo

    Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...

    http://nanohub.org/resources/3951

  5. Computational Nanoscience, Lecture 2: Introduction to Molecular Dynamics

    30 Jan 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin

    In this lecture, we present and introduction to classical molecular dynamics. Approaches to integrating the equations of motion (Verlet and other) are discussed, along with practical...

    http://nanohub.org/resources/3940

  6. Lecture 2: total energy and force calculations

    14 Jan 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture will describe the various models used to describe the interactions between atoms in a wide range of materials including metals, ceramics and soft materials as well as new recent...

    http://nanohub.org/resources/3678

  7. Lectures on Molecular Dynamics Modeling of Materials

    09 Jan 2008 | Courses | Contributor(s): Alejandro Strachan

    Molecular dynamics simulations are playing an increasingly important role in many areas of science and engineering, from biology and pharmacy to nanoelectronics and structural materials....

    http://nanohub.org/resources/3675

  8. Lecture 1: the theory behind molecular dynamics

    09 Jan 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    The first lecture will provide a brief description of classical mechanics and statistical mechanics necessary to understand the physics and approximations behind MD and how to correctly...

    http://nanohub.org/resources/3677

  9. Lecture 3: simulation details and coarse grain approaches

    09 Jan 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    The last presentation will describe simulation techniques to simulate materials under isothermal and isobaric conditions. We will also describe coarse grain or mesodynamical approaches...

    http://nanohub.org/resources/3679

  10. Introduction: molecular dynamics simulations

    09 Jan 2008 | Online Presentations | Contributor(s): Alejandro Strachan

    This short presentation will describe the idea behind MD simulations and demonstrate its use in real applications.

    http://nanohub.org/resources/3676

  11. Nano Heatflow

    25 Sep 2007 | Tools | Contributor(s): Joe Ringgenberg, P. Alex Greaney, daniel richards, Jeffrey C Grossman, Jeffrey B. Neaton, Justin Riley

    Study the transfer of energy between the vibrational modes of a carbon nanotube.

    http://nanohub.org/resources/nanoheatflow

  12. Computing the Horribleness of Soft Condensed Matter

    19 Oct 2007 | Online Presentations | Contributor(s): Eric Jakobsson

    A great triumph of computer simulations 40 years ago was to make the liquid state of matter understandable in terms of physical interactions between individual molecules. Prior to the first...

    http://nanohub.org/resources/3424

  13. Charge Transfer Across an Energy Transducing Integral Membrane Protein Complex

    31 May 2007 | Online Presentations | Contributor(s): William A. Cramer

    The cytochrome bc complexes of the mitochondrial respiratory and photosynthetic electron transport chains are hetero-oligomeric integral membrane proteins. These proteins are responsible for most...

    http://nanohub.org/resources/2679

  14. Atomistic Modeling of the Mechanical Properties of Nanostructured Materials

    16 Apr 2007 | Online Presentations | Contributor(s): SeongJun Heo, Susan Sinnott

    The mechanical properties of carbon nanotubes are studied by using classical molecular dynamics simulations. Especially, the effects of filling, temperature, and functionalization on CNT's...

    http://nanohub.org/resources/2604

  15. Orientational Dependence of Friction in Polyethylene

    16 Apr 2007 | Online Presentations | Contributor(s): SeongJun Heo

    The frictional properties of polyethylene polymer are investigated by using classical molecular dynamics simulations. Especially, the sliding orientational effect is considered in this study. The...

    http://nanohub.org/resources/2601

  16. Fouling Mechanisms in Y-shaped Carbon Nanotubes

    04 Apr 2007 | Online Presentations | Contributor(s): Jason Myers, SeongJun Heo, Susan Sinnott

    In the modern pharmaceutical and chemical industries, solutions of extremely high purity are needed. Current filtration methods are reaching the limits of their abilities, so new filters must be...

    http://nanohub.org/resources/2582

  17. Computer Simulation of Nanoparticles, Viruses, and Electrical Power-Generating Bacteria

    20 Mar 2007 | Online Presentations | Contributor(s): Peter J. Ortoleva

    Models of cells and nanometer-scale biosystems are presented that clarify their physico-chemical characteristics and allow for computer- aided design of therapeutic and nanotechnical devices....

    http://nanohub.org/resources/2485

  18. Materials strength: does size matter? nanoMATERIALS simulation toolkit tutorial

    01 Feb 2007 | Online Presentations | Contributor(s): Alejandro Strachan

    Molecular dynamics (MD) is a powerful technique to characterize the fundamental, atomic-level processes that govern materials behavior and is playing an important role in our understanding of the...

    http://nanohub.org/resources/2322

  19. Podolskaya I. Natalie

    http://nanohub.org/members/17814

  20. Potassium Channels: Conduction, Selectivity, Blockage, Inactivation, and Gating

    03 Nov 2006 | Online Presentations | Contributor(s): Benoit Roux, NCN SLC@Northwestern

    The determination of the structure of the KcsA K+ channel from Streptomyces lividan has made it possible to investigate the function of a biological channel at the atomic level. Because of its...

    http://nanohub.org/resources/1959

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