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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.

All Categories (1-20 of 208)

  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. Marco Marín Suárez

    http://nanohub.org/members/98339

  4. Molecular Dynamics Showcase

    06 Jul 2013 | Tools | Contributor(s): Michael McLennan

    View interesting features of a molecular dynamics trajectory file

    http://nanohub.org/resources/mdshowcase

  5. Resources for Materials Science and Engineering

    Ab initio electronic structure simulation tools ABINIT :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...

    http://nanohub.org/wiki/MaterialScienceSimulationTools

  6. Vikram Kulkarni

    Bachelor of Science: Carnegie Mellon University 2010.Master of Science: Rice University 2013.

    http://nanohub.org/members/88100

  7. [Illinois] Physics 550 Biomolecular Physics

    05 Sep 2013 | Courses | Contributor(s): Klaus Schulten, Taekjip Ha

        Physical concepts governing the structure and function of biological macromolecules; general properties, spatial structure, energy levels, dynamics and functions, and...

    http://nanohub.org/resources/19299

  8. Roberto Rivelino

    I’m Roberto Rivelino, Associate Professor of Physics at Federal University of Bahia, Salvador, Bahia, Brazil. My research interests are in molecular and condensed matter physics. Currently, I...

    http://nanohub.org/members/86640

  9. Crystalline Cellulose - Atomistic Toolkit

    17 Jul 2013 | Tools | Contributor(s): Mateo Gómez Zuluaga, Robert J. Moon, Fernando Luis Dri, Pablo Daniel Zavattieri

    Crystalline Cellulose - Atomistic Toolkit

    http://nanohub.org/resources/ccamt

  10. Frederick R Phelan Jr.

    http://nanohub.org/members/82987

  11. Polymatic: A Simulated Polymerization Algorithm

    26 Mar 2013 | Downloads | Contributor(s): Lauren Abbott

    Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system...

    http://nanohub.org/resources/17278

  12. [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

  13. [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

  14. [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

  15. Katrin Stöbener

    http://nanohub.org/members/69434

  16. Ben Szajewski

    http://nanohub.org/members/69376

  17. Yao Li

    applied physics, material simulation

    http://nanohub.org/members/69367

  18. Chi-Chin Wu

    http://nanohub.org/members/68529

  19. [Illinois] Molecular Dynamics Software (NAMD)

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

    http://nanohub.org/resources/14318

  20. [Illinois] Molecular Dynamics

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

    http://nanohub.org/resources/14317

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