Tags: molecular modeling

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  1. PolymerXtal - Polymer Crystal Structure Generator and Analysis Software

    15 Dec 2020 | Contributor(s):: Tongtong Shen, Jessica Nash, Alejandro Strachan

    PolymerXtal is a software designed to build and analyze molecular-level polymer crystal structures.

  2. Thomas A Manz

    Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...

    https://nanohub.org/members/222347

  3. Sanda Moldovean

    https://nanohub.org/members/221982

  4. [Illinois] Molecular modeling of structure and salt-responsive morphology of polyelectrolyte-based materials

    11 Dec 2015 | | Contributor(s):: Yaroslava G Yingling

    In this talk, I will illustrate our recent progress in prediction of responsive morphologies of polyelectrolytes on the example of DNA- based materials. we used atomistic molecular dynamics simulations to determine the sequence, length, and solvent contributions on the persistence length of...

  5. [Illinois] Optimizing Physisorption of Biomolecules to Surfaces and Nanoparticles via Molecular Modeling

    18 Nov 2015 | | Contributor(s):: Yaroslava G Yingling

  6. nuSIMM: nanoHUB user Simulation Interface for Molecular Modeling

    26 May 2015 | | Contributor(s):: Michael Fortunato, Lauren Abbott, Kyle E Hart, coray colina

    Simulated polymerization, equilibration, and characterization of molecular models

  7. DrMohan L Verma

    I want to learn ner tools for material characterization. Specially theoretical tools related to computational nanoscience. Solid state battery and other electrochemical device based materials are...

    https://nanohub.org/members/95448

  8. Learning Module: Atomic Picture of Plastic Deformation in Metals

    The main goal of this learning module is to introduce students to the atomic-level processes responsible for plastic deformation in crystalline metals and help them develop a more intuitive...

    https://nanohub.org/wiki/LearningModulePlasticityMD

  9. Valence Shell Electron Pair Repulsion simulator

    06 Dec 2009 | | Contributor(s):: Baudilio Tejerina

    This tool calculates the optimal distribution of particles subject to a Coulombic potential on the surface of a sphere.

  10. QC-Lab

    14 Feb 2006 | | Contributor(s):: Baudilio Tejerina

    Quantum Chemsitry Lab: Ab Initio and DFT molecular and electronic structure calculations of small molecules