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.

Resources (1-20 of 93)

  1. IMA 2013 UQ: Bayesian Calibration of Molecular Dynamics Simulations for Composite Materials Properties

    28 May 2014 | Online Presentations | Contributor(s): Paul N. Patrone

    In this talk, I discuss ongoing research whose goal is to determine, via Bayesian inference, an ensemble of inputs that represents a class of commercially important amine-cured epoxies. We...

    http://nanohub.org/resources/20312

  2. IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management

    02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere

    It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...

    http://nanohub.org/resources/20311

  3. [Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I

    06 Feb 2013 | Online Presentations | Contributor(s): David M. Ceperley

    Professor Ceperley received his BS in physics from the University of Michigan in 1971 and his Ph.D. in physics from Cornell University in 1976. After one year at the University of Paris and a...

    http://nanohub.org/resources/16719

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

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

    Interplay between cellular membranes and their peripheral proteins drives many processes in eukaryotic cells. Proteins of the Bin/Amphiphysin/Rvs (BAR) domain family, in particular, play a role in...

    http://nanohub.org/resources/16098

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

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

    Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school. The capability to rationally design new...

    http://nanohub.org/resources/15919

  6. [Illinois] Molecular Dynamics Software (NAMD)

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

    http://nanohub.org/resources/14318

  7. [Illinois] Molecular Dynamics

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

    http://nanohub.org/resources/14317

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

    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...

    http://nanohub.org/resources/14133

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

    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...

    http://nanohub.org/resources/11917

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

    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.

    http://nanohub.org/resources/11918

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

    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...

    http://nanohub.org/resources/11774

  12. OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

    31 Jan 2011 | Online Presentations | Contributor(s): Oleg Prezhdo

    This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both...

    http://nanohub.org/resources/10507

  13. Uncertainty Quantification of Molecular Dynamics Simulations

    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,...

    http://nanohub.org/resources/10693

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

    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...

    http://nanohub.org/resources/9856

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

    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...

    http://nanohub.org/resources/9684

  16. Ripples and Warping of Graphene: A Theoretical Study

    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...

    http://nanohub.org/resources/9010

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

    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...

    http://nanohub.org/resources/8038

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

    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...

    http://nanohub.org/resources/8043

  19. Energy and Nanoscience A More Perfect Union

    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,...

    http://nanohub.org/resources/6554

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

    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...

    http://nanohub.org/resources/6253

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.