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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.

Online Presentations (1-20 of 44)

  1. [Illinois] Beckman Grad Seminar: Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations

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    18 Dec 2012 | Online Presentations | Contributor(s): Hang Yu

    Membrane Sculpting by F-BAR Domains Studied by Molecular Dynamics Simulations Hang Yu October 31, 2012 Interplay between cellular membranes and their peripheral proteins drives many processes …

    https://nanohub.org/resources/16098

  2. [Illinois]: CSE Seminar Series: Advances in First-principles Computational Materials Science

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    20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin

    The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success would have tremendous impact on several …

    https://nanohub.org/resources/15919

  3. [Illinois] Molecular Dynamics Software (NAMD)

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    09 Jul 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid

    This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, …

    https://nanohub.org/resources/14318

  4. [Illinois] Molecular Dynamics

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    19 Jun 2012 | Online Presentations | Contributor(s): Emad Tajkhorshid

    This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, …

    https://nanohub.org/resources/14317

  5. MD Simulations of Gas Flows in Nano-Channels and Interface Thermal Resistance Between Simple Liquids and Solids

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    31 May 2012 | Online Presentations | Contributor(s): Ali Beskok

    This talk focuses on our group’s recent research on molecular dynamics simulations of gas flows in nano-scale confined geometries, and interface thermal resistance between simple liquids and …

    https://nanohub.org/resources/14133

  6. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

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    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and …

    https://nanohub.org/resources/11917

  7. Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

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    03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

    https://nanohub.org/resources/11918

  8. Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure

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    12 Sep 2011 | Online Presentations | Contributor(s): Adri van Duin

    This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it …

    https://nanohub.org/resources/11774

  9. Uncertainty Quantification of Molecular Dynamics Simulations

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    31 Jan 2011 | Online Presentations | Contributor(s): Alejandro Strachan

    A full course, "Introduction to Uncertainty Quantification" is offered on memsHUB.org. ME597/AAE590: Introduction to Uncertainty Quantification NNSA Center for Prediction of Reliability, Integrity …

    https://nanohub.org/resources/10693

  10. Addressing Molecular Dynamics Time-scale Issues to Study Atomic-scale Friction

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    12 Oct 2010 | Online Presentations | Contributor(s): Ashlie Martini

    This presentation will include an introduction to several accelerated molecular dynamics methods. However, particular focus will be given to parallel replica (ParRep) dynamics in which atomistic …

    https://nanohub.org/resources/9856

  11. Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

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    14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to …

    https://nanohub.org/resources/9684

  12. Ripples and Warping of Graphene: A Theoretical Study

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    08 Jun 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked …

    https://nanohub.org/resources/9010

  13. Atomic Picture of Plastic Deformation in Metals: Overview Lecture

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    24 Jan 2010 | Online Presentations | Contributor(s): Alejandro Strachan

    The lecture describes the objectives of the learning module and provides the necessary background for the activities. We briefly discuss the following topics: mechanical response of macroscopic …

    https://nanohub.org/resources/8038

  14. Atomic Picture of Plastic Deformation in Metals: Prelab Lecture

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    24 Jan 2010 | Online Presentations | Contributor(s): Alejandro Strachan

    This lecture provides a detailed description of the activities the students will perform in the lab. We present a tutorial with step by step instructions on how to run MD simulations using the …

    https://nanohub.org/resources/8043

  15. Energy and Nanoscience A More Perfect Union

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    29 Mar 2009 | Online Presentations | Contributor(s): Mark A. Ratner

    Huge problems of energy and sustainability confront the science/engineering community, mankind, and our planet. The energy problem comes in many dimensions, including supply, demand, conservation, …

    https://nanohub.org/resources/6554

  16. Illinois Center for Cellular Mechanics: Discovery through the Computational Microscope

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    11 Feb 2009 | Online Presentations | Contributor(s): Klaus Schulten

    Computational Microscope All-atom molecular dynamics simulations have become increasingly popular as a tool to investigate protein function and dynamics. However, researchers are usually concerned …

    https://nanohub.org/resources/6253

  17. Illinois PHYS 466, Lecture 4: Molecular Dynamics

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    05 Feb 2009 | Online Presentations | Contributor(s): David M. Ceperley

    Molecular Dynamics What to choose in an integrator The Verlet algorithm Boundary Conditions in Space and time Reading assignment: Frenkel and Smit Chapter 4 Content: …

    https://nanohub.org/resources/6239

  18. Nanoparticle and Colloidal Simulations with Molecular Dynamics

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    05 Dec 2008 | Online Presentations | Contributor(s): Steve Plimpton

    Modeling nanoparticle or colloidal systems in a molecular dynamics (MD) code requires coarse-graining on several levels to achieve meaningful simulation times for study of rheological and other …

    https://nanohub.org/resources/5668

  19. MSE 597G Lecture 4: Interatomic potentials I

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

    Interatomic potentials: pairwise potentials.

    https://nanohub.org/resources/5776

  20. MSE 597G Lecture 3: Statistical Mechanics II

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

    Basic physics: statistical mechanics, Algorithms: Integrating the equations of motion.

    https://nanohub.org/resources/5775

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