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computational-chemistry

Mentors and Regional Facilitators
Name Region Skills Interests
Anita Orendt Campus Champions, RMACC
Alexander Pacheco
Bala Desinghu CAREERS
Torey Battelle
Ben Lynch Campus Champions
Christopher Bl… Campus Champions
Balamurugan Desinghu ACCESS CSSN, Campus Champions, CAREERS, Northeast
diana Trotman CAREERS
Edwin Posada Campus Champions
Yu-Chieh Chi Campus Champions
Jonathan Lyon At-Large, Campus Champions, Kentucky, ACCESS CSSN
Jacob Fosso Tande Campus Champions
Jason Key Campus Champions
Lisa Perez SWEETER
Justin Oelgoetz Campus Champions
Mark Perri Campus Champions
Paul Rulis Campus Champions
Russell Hofmann ACCESS CSSN
Sean Anderson Campus Champions
Xiaoqin Huang ACCESS CSSN
Spencer Pruitt Northeast
Swabir Silayi Campus Champions
Thomas Cheatham Campus Champions, RMACC
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Awesome Jupyter Widgets (for building interactive scientific workflows or science gateway tools) Learning ai, computer-graphics, plotting, visualization, big-data, data-analysis, deep-learning, image-processing, machine-learning, monte-carlo, neural-networks, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, github, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, ondemand, science gateway, c++, jupyterhub, python Beginner, Intermediate, Advanced
CHARMM Links to Install, Run, and Troubleshoot MD Simulations Learning charmm, molecular-dynamics, namd, computational-chemistry Beginner, Intermediate
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev Learning data-sharing, data-management-software, data-reproducibility, github, workflow, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science gateway, software-carpentry, jupyterhub, programming, python Beginner, Intermediate, Advanced
MDAnalysis - Python library for the analysis of molecular dynamics simulations Tool computational-chemistry, materials-science, python Beginner, Intermediate, Advanced
Molecular Dynamics Tutorials for Beginner's Learning cloud-computing, amber, charmm, gromacs, molecular-dynamics, namd, computational-chemistry Beginner
Recommended Libraries for Cyberinfrastructure Users Developing Jupyter Notebooks Website ai, big-data, data-analysis, machine-learning, data-sharing, data-lifecycle, data-management, data-management-software, data-reproducibility, data-wrangling, github-pages, workflow, astrophysics, data-science, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, science gateway, conda, jupyterhub, python Beginner, Intermediate, Advanced
Research Software Development in JupyterLab: A Platform for Collaboration Between Scientists and RSEs Learning ai, visualization, big-data, data-analysis, deep-learning, machine-learning, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, ondemand, science gateway, c++, jupyterhub, python, r Beginner, Intermediate
Research Software Engineering Training Materials Website astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, git, training, workforce-development, programming, programming-best-practices, version-control Beginner, Intermediate, Advanced
Science Gateway Tool/Web App Template (Jupyter Notebook + ipywidgets) Learning data-analysis, github, astrophysics, data-science, novel-accelerators, computational-chemistry, genomics, materials-science, gravitational-waves, oceanography, particle-physics, physiology, psychology, quantum-computing, quantum-mechanics, biology, ondemand, science gateway, jupyterhub, python Beginner
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