Please help us continue to improve nanoHUB operation and service by completing our survey - http://bit.ly/nH-survey14. Thank you - we appreciate your time. close

Support

Support Options

Submit a Support Ticket

 

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 211)

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. Podolskaya I. Natalie

    http://nanohub.org/members/17814

  11. 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

  12. REBO

    24 Jul 2006 | Tools | Contributor(s): Wen-Dung Hsu, SeongJun Heo, Jing Xu, Susan Sinnott

    ???

    http://nanohub.org/resources/rebomd

  13. Micelle

    24 Jul 2006 | Tools | Contributor(s): Kunal Shah, Patrick Chiu, Jing Xu, Susan Sinnott

    Parallel Molecular Dynamics (MD) code that models surfactant structures in water and at liquid/solid interfaces.

    http://nanohub.org/resources/micelle

  14. Molecular Workbench: An Interface to the Molecular World

    25 Jun 2006 | Downloads | Contributor(s): Charles Xie

    The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation...

    http://nanohub.org/resources/1592

  15. nano-Materials Simulation Toolkit

    08 Aug 2006 | Tools | Contributor(s): Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri

    Molecular Dynamics simulations of nano-materials

    http://nanohub.org/resources/matsimtk

  16. Nanofluidics

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

    Nanofluidics

    http://nanohub.org/resources/410

  17. REBO Nanofluidics Exercise

    10 May 2006 | Teaching Materials | Contributor(s): Susan Sinnott, Hetal Patel

    Nanofluidics exercise showing the variation of energy and position of methane and butane molecules flowing through an opened carbon nanotube as the system temperature and the length of the...

    http://nanohub.org/resources/1270

  18. 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

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.