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 | ||
| Lonnie Crosby | 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 |
Topics from Ask.CI
Affinity Groups
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Users
| Name | Roles | Skills | Interests |
|---|---|---|---|
| Balamurugan Desinghu |
mentor rcf |
||
| Jonathan Lyon |
mentor researcher/educator |
||
| Nicholas Colella |
student facilitator |
||
| Saritha Nellutla | researcher/educator |
||
| Spencer Pruitt |
mentor |
Projects
| Project Title | Project Institution | Project Owner | Tags | Status |
|---|---|---|---|---|
| Machine learning for material property prediction | University of Maine Orono | Northeast Cyberteam | big-data, data-wrangling, computational-chemistry, molecular-dynamics, machine-learning, python, gpu | Complete |
| Understanding Mechanical Properties of Bio-interfaces with HPC Molecular Simulations | University of Vermont | Juan Vanegas | bioinformatics, computational-chemistry, gromacs, molecular-dynamics, mpi, python | Complete |
| Developing Computational Labs for Upper Level Physical Chemistry II Course | Bridgewater State University | Saritha Nellutla | computational-chemistry, gaussian | Complete |
Blog Entries
There are no Blog Entries associated with this topic.
Affinity Groups
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Announcements
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Upcoming Events & Trainings
Topics from Ask.CI
CI Links
| Title | Category | Tags | Skill Level |
|---|---|---|---|
| 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 |
| DeepChem | Tool | pytorch, tensorflow, computational-chemistry | Beginner, Intermediate, Advanced |
Engagements
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People with Expertise
Expertise
Yu-Chieh Chi
University of California, Santa Barbara
Programs
Campus Champions
Roles
researcher/educator, research computing facilitator, research software engineer
Expertise
Balamurugan Desinghu
Rutgers, the State University of New Jersey
Programs
ACCESS CSSN, Campus Champions, CAREERS, Northeast
Roles
mentor, research computing facilitator, cssn, Consultant
Expertise
People with Interest
Wirawan Purwanto
Old Dominion University
Programs
Campus Champions, Northeast, ACCESS CSSN
Roles
mentor, research computing facilitator, cssn
Interests
Interests
Justin Oelgoetz
Austin Peay State University
Programs
Campus Champions
Roles
mentor, researcher/educator, research computing facilitator