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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.

Resources (41-60 of 93)

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. Nanofluidics

    15 Jun 2004 | Online Presentations | Contributor(s): Susan Sinnott

    Nanofluidics

    http://nanohub.org/resources/410

  8. Structure and Ion Permeation of the Gramicidin Channel using Molecular Dynamics

    12 Apr 2004 | Online Presentations | Contributor(s): Toby Allen

    Molecular dynamics (MD) has become an essential tool for obtaining microscopic insight into biological function. The gramicidin channel as an excellent benchmark system for this purpose. Using...

    http://nanohub.org/resources/161

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