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.

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  1. Crystalline Cellulose - Atomistic Toolkit

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

    Crystalline Cellulose - Atomistic Toolkit

  2. Frederick R Phelan Jr.

    http://nanohub.org/members/82987

  3. Ahmed-Amine Homman

    http://nanohub.org/members/82074

  4. YI ZHANG

    http://nanohub.org/members/81272

  5. Polymatic: A Simulated Polymerization Algorithm

    13 Mar 2013 | | Contributor(s):: Lauren Abbott, Coray Colina

    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 based on a number of defined bonding criteria. It works in conjunction with a simulation package to...

  6. Seyed Arash sheikholeslam

    http://nanohub.org/members/78029

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

    03 Feb 2013 | | Contributor(s):: David M. Ceperley

  8. Asif iqbal bhatti

    http://nanohub.org/members/74065

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

    17 Dec 2012 | | 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 cellular morphogenesis, for example curving planar membranes into tubular membranes. However, it is...

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

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

    Title: Advances in first-principles computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...

  11. Katrin Stöbener

    http://nanohub.org/members/69434

  12. Ben Szajewski

    http://nanohub.org/members/69376

  13. Yao Li

    applied physics, material simulation

    http://nanohub.org/members/69367

  14. Nicolas Torres

    http://nanohub.org/members/68656

  15. Chi-Chin Wu

    http://nanohub.org/members/68529

  16. [Illinois] Molecular Dynamics Software (NAMD)

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

  17. [Illinois] Molecular Dynamics

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

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

    30 May 2012 | | 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 solids. Gas flow research demonstrates the importance of wall force field effects that penetrate...

  19. Atomistic Material Science

    25 Aug 2011 | | Contributor(s):: Alejandro Strachan

    This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

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

    25 Aug 2011 | | 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 Density Functional Theory and numerical approximations used in computer simulations.