Tags: molecular dynamics (MD)


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. Deciphering Energy Transfer in Photosynthesis with Multiscale Molecular Modeling

    07 Dec 2023 | | Contributor(s):: Lyudmila V. Slipchenko

  2. Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler

    14 Jul 2023 | | Contributor(s):: Tongtong Shen

    In this talk, I will showcase how atomic-level simulations can lead to a more fundamental understanding of PAN crystal structures and guide you through an interactive Polymer Modeler powered by nanoHUB.

  3. Jun 09 2023

    Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler

    Exploring the Nano World: Building Nanoscale Structures with Polymer ModelerPresenter:Dr. Tongtong (Tanya) Shen, AppleDate and Time:June 9, 2023; 2:00 - 3:00 PM EDTRegister hereAbstract:The...


  4. Ian Harreschou


  5. Jeevan Patra


  6. Edgar Mixcoha

    I want to be a scientific leader in the development of rational new drugs, vaccine design, and description of biological systems using computational chemistry approaches such as Molecular Dynamics...


  7. Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications

    23 Dec 2022 | | Contributor(s):: Enrique Guerrero

     We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.

  8. Nongnuch Artrith

    Dr. rer. nat. Nongnuch Artrith (http://nartrith.atomistic.net) is a Tenure-Track Assistant Professor in the Materials Chemistry and Catalysis group at the Debye Institute for Nanomaterials Science,...


  9. Sivasubramanian Chandramouli

    Fall 2022 PhD student in Materials engineering at Purdue University


  10. LAMMPS Data File Generator Tool Demo

    15 Apr 2022 | | Contributor(s):: Carlos Miguel Patiño

    A quick demonstration of the nanoHUB tool LAMMPS Data-File Generator. This was developed as part of the 2017 NCN URE program.

  11. Visualization Dashboard for MPCAs

    09 Mar 2022 | | Contributor(s):: Juan Carlos Verduzco Gastelum, Zachary D McClure, Alejandro Strachan

    Sim2L Visualization Dashboard for Multi-Principal Component Allloys

  12. amir mohammad zarghani

    i am amir mohammad zarghani


  13. Ali lashani zand


  14. Ayman Almos Kanaan


  15. Designing Machine Learning Surrogates for Molecular Dynamics Simulations

    25 Nov 2021 | | Contributor(s):: JCS Kadupitiya

    Molecular dynamics (MD) simulations accelerated by high-performance computing (HPC) methods are powerful tools for investigating and extracting the microscopic mechanisms characterizing the properties of soft materials such as self-assembled nanoparticles, virus capsids, confined electrolytes,...

  16. Active Learning Workflow for MPCAs

    05 Oct 2021 | | Contributor(s):: Juan Carlos Verduzco Gastelum, David Enrique Farache, Zachary D McClure, Saaketh Desai, Alejandro Strachan

    Active learning workflow for MPCAs using MD simulation tool MeltHEAS for optimized melting temperatures

  17. Bishwajite Karmakar


  18. adnan zahid

    I was born and raised in the heart of Islamabad and grew up a very outgoing and active child. Always staying proactive, I ventured into a lot of different activities to show my talent. I have...


  19. The DFT calculation for Amorphous Silica is not able to process showing an error I am not able to understand.

    Q&A|Closed | Responses: 1

    Whenever I am trying to perform DFT calculation of any molecule there comes the type of error which is not understandable. The recent one being for amorphous Silica stating " from pp_check_file :...


  20. MIT Atomic-Scale Modeling Toolkit

    15 Jan 2008 | | Contributor(s):: David Strubbe, Enrique Guerrero, daniel richards, Elif Ertekin, Jeffrey C Grossman, Justin Riley

    Tools for Atomic-Scale Modeling