Tags: molecular dynamics

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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 (81-100 of 108)

  1. Computational Nanoscience, Lecture 6: Pair Distribution Function and More on Potentials

    5.0 out of 5 stars 

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

    In this lecture we remind ourselves what a pair distribution function is, how to compute it, and why it is so important in simulations. Then, we revisit potentials and go into more detail...

    https://nanohub.org/resources/4039

  2. Computational Nanoscience, Lecture 5: A Day of In-Class Simulation: MD of Carbon Nanostructures

    5.0 out of 5 stars 

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

    In this lecture we carry out simulations in-class, with guidance from the instructors. We use the LAMMPS tool (within the nanoHUB simulation toolkit for this course). Examples include...

    https://nanohub.org/resources/4037

  3. BioMOCA Suite

    4.0 out of 5 stars 

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

    Simulates ion flow through a channel.

    https://nanohub.org/resources/BMCsuite

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

    5.0 out of 5 stars 

    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...

    https://nanohub.org/resources/4035

  5. Overview of Computational Nanoscience: a UC Berkeley Course

    5.0 out of 5 stars 

    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...

    https://nanohub.org/resources/3944

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

    0.0 out of 5 stars 

    01 Feb 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...

    https://nanohub.org/resources/3951

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

    5.0 out of 5 stars 

    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...

    https://nanohub.org/resources/3940

  8. Lecture 2: total energy and force calculations

    0.0 out of 5 stars 

    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...

    https://nanohub.org/resources/3678

  9. Lectures on Molecular Dynamics Modeling of Materials

    0.0 out of 5 stars 

    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....

    https://nanohub.org/resources/3675

  10. Lecture 1: the theory behind molecular dynamics

    0.0 out of 5 stars 

    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...

    https://nanohub.org/resources/3677

  11. Lecture 3: simulation details and coarse grain approaches

    0.0 out of 5 stars 

    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...

    https://nanohub.org/resources/3679

  12. Introduction: molecular dynamics simulations

    0.0 out of 5 stars 

    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.

    https://nanohub.org/resources/3676

  13. Nano Heatflow

    0.0 out of 5 stars 

    17 Dec 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.

    https://nanohub.org/resources/nanoheatflow

  14. Computing the Horribleness of Soft Condensed Matter

    5.0 out of 5 stars 

    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...

    https://nanohub.org/resources/3424

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

    0.0 out of 5 stars 

    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...

    https://nanohub.org/resources/2679

  16. Atomistic Modeling of the Mechanical Properties of Nanostructured Materials

    0.0 out of 5 stars 

    23 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...

    https://nanohub.org/resources/2604

  17. Orientational Dependence of Friction in Polyethylene

    0.0 out of 5 stars 

    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...

    https://nanohub.org/resources/2601

  18. Fouling Mechanisms in Y-shaped Carbon Nanotubes

    0.0 out of 5 stars 

    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...

    https://nanohub.org/resources/2582

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

    0.0 out of 5 stars 

    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....

    https://nanohub.org/resources/2485

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

    5.0 out of 5 stars 

    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...

    https://nanohub.org/resources/2322