Tags: molecular modeling

Resources (1-5 of 5)

  1. [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...

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

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

  3. 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

  4. 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.

  5. QC-Lab

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

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