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Building a nanoHUB Graphical Interface for Exploring Protein Dynamics and Spectroscopy: the PigmentHunter App
Online Presentations | 18 Apr 2024 | Contributor(s):: Safa Ahad
Running and analyzing protein molecular dynamics (MD) simulations can be time consuming and tedious. In this webinar, we introduce PigmentHunter , an online nanoHUB tool that enables “point-and-click” MD-based simulation of excitonic spectra of chlorophyll proteins based on PDB...
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Thermal Transport in Layered Materials, Devices, and Systems
Online Presentations | 11 Apr 2024 | Contributor(s):: Eric Pop
The thermal properties of layered materials (like graphene and MoS2) are an active area of investigation, particularly due to their anisotropic and tunable thermal conductivity. We have studied their behavior as part of transistors, where self-heating is a major challenge for performance and...
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Deciphering Energy Transfer in Photosynthesis with Multiscale Molecular Modeling
Online Presentations | 07 Dec 2023 | Contributor(s):: Lyudmila V. Slipchenko
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Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler
Online Presentations | 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.
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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...
https://nanohub.org/events/details/2263
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Ian Harreschou
https://nanohub.org/members/393937
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Jeevan Patra
https://nanohub.org/members/392378
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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...
https://nanohub.org/members/389676
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Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications
Online Presentations | 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.
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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,...
https://nanohub.org/members/384244
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Sivasubramanian Chandramouli
Fall 2022 PhD student in Materials engineering at Purdue University
https://nanohub.org/members/382565
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LAMMPS Data File Generator Tool Demo
Online Presentations | 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.
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Visualization Dashboard for MPCAs
Tools | 09 Mar 2022 | Contributor(s):: Juan Carlos Verduzco Gastelum, Zachary D McClure, Alejandro Strachan
Sim2L Visualization Dashboard for Multi-Principal Component Allloys
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amir mohammad zarghani
i am amir mohammad zarghani
https://nanohub.org/members/358390
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Ali lashani zand
https://nanohub.org/members/352618
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Ayman Almos Kanaan
https://nanohub.org/members/351159
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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,...
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Active Learning Workflow for MPCAs
Tools | 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
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Bishwajite Karmakar
https://nanohub.org/members/336196
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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...
https://nanohub.org/members/335069