Brandon Butler
University of Michigan
Adviser: Prof. Sharon Glotzer
MolSSI Software Mentor: Dr. Taylor Barnes
“Expanding the capabilities, extensibility, and usability of the HOOMD-blue 3 simulation engine”
Matthew Chan
University of Illinois a Urbana-Champaign
Adviser: Prof. Diwaker Shukla
MolSSI Software Mentor: Dr. Doaa Altarawy
“Transfer learning to elucidate protein sequence-structure-function relationships”
Yunsie Chung
Massachusetts Institute of Technology
Adviser: Prof. William H. Green
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Development of an automatic liquid phase kinetic modeling tool with solvation-corrected kinetic rates and thermochemistry”
Jason Gibson
University of Florida
Adviser: Prof. Richard Hennig
MolSSI Software Mentor: Dr. Jessica Nash
“Database and AP development of proven machine learning models to accelerate material simulations”
Dr. Rachel Kurchin
Carnegie Mellon University
Advisers: Profs. Tonio Buonassisi and Venkat Viswanathan
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Developing next-generation graph-based models to serve as computationally
inexpensive surrogates for first-principles quantum calculations”
Anupam Ojha
University of California, San Diego
Adviser: Prof. Rommie Amaro
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Developing a Multiscale Milestoning Simulation Approach for Efficient Protein-Ligand Binding and Unbinding Kinetics”
Heejune Park
University of California, Davis
Adviser: Prof. Lee-Ping Wang
MolSSI Software Mentor: Dr. Susi Lehtola
“Development of reaction path finding and optimization methods and implementation into the QCArchive Infrastructure.”
John Russo
Oregon Health & Science University
Adviser: Dr. Daniel M. Zuckerman
MolSSI Software Mentor: Dr. Levi Naden
“Enhancing the WESTPA weighted ensemble simulation tool by implementing recent methodological advances in analysis for improved rate constant estimation.”
Rithwik Tom
Carnegie Mellon University
Adviser: Prof. Noa Marom
MolSSI Software Mentor: Dr. Jonathan Moussa
“Developing crystal structure prediction of molecular co-crystals”
Dr. Patricia Vindel Zandbergen
Rutgers University
Adviser: Prof. Neepa T. Maitra
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Implementation and development of mixed quantum classical methods to study laser driven molecular dynamics within the framework of the Exact Factorization approach”
