Resources (1-6 of 6)

1. 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

2. PolymerXtal - Polymer Crystal Structure Generator and Analysis Software

   13 Oct 2020 | | Contributor(s):: Tongtong Shen, Jessica Nash, Alejandro Strachan

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

3. QC-Lab

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

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

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

   10 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...

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

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