Designing Machine Learning Surrogates for Molecular Dynamics Simulations
Online Presentations | 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,...
Binary Nanoparticle Superlattice Simulator
Tools | 07 Mar 2021 | Contributor(s): Vinita Boolchandani, Nicholas E. Brunk, JCS Kadupitiya, Vikram Jadhao
This app simulates assembly of two types of virus-like particles into superstructures mediated by oppositely-charged linkers.
Souffle: Virus Capsid Assembly Lab
Tools | 01 Apr 2020 | Contributor(s): Nilsson, Lauren, JCS Kadupitiya, Vikram Jadhao
Simulate assembly of flexible capsomeres into virus capsids and oligomers
Nanoparticle Shape Lab
Tools | 10 Jan 2020 | Contributor(s): JCS Kadupitiya, Nicholas E. Brunk, Vikram Jadhao
Simulates the low-energy shapes of nanocontainers over a wide range of solution conditions
Polyvalent Nanoparticle Binding Simulator
Tools | 16 Apr 2019 | Contributor(s): Nilsson, Lauren, JCS Kadupitiya, Vikram Jadhao
Simulates the binding of ligand-decorated nanoparticles to cell membrane driven by ligand-cell-receptor attraction
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