University of Michigan

Adviser: Prof. Sharon Glotzer

MolSSI Software Mentor:  

“Expanding the capabilities, extensibility, and usability of the HOOMD-blue 3 simulation engine”

University of Illinois a Urbana-Champaign

Adviser: Prof. Diwaker Shukla

MolSSI Software Mentor: 

“Transfer learning to elucidate protein sequence-structure-function relationships”

Massachusetts Institute of Technology

Adviser: Prof. William H. Green

MolSSI Software Mentor:  

“Development of an automatic liquid phase kinetic modeling tool with solvation-corrected kinetic rates and thermochemistry”

University of Florida

Adviser: Prof. Richard Hennig

MolSSI Software Mentor:  

“Database and AP development of proven machine learning models to accelerate material simulations”

Carnegie Mellon University

Advisers: Profs. Tonio Buonassisi and Venkat Viswanathan

MolSSI Software Mentor:  

“Developing next-generation graph-based models to serve as computationally
inexpensive surrogates for first-principles quantum calculations”

University of California, San Diego

Adviser: Prof. Rommie Amaro

MolSSI Software Mentor:  

“Developing a Multiscale Milestoning Simulation Approach for Efficient Protein-Ligand Binding and Unbinding Kinetics”

University of California, Davis

Adviser: Prof. Lee-Ping Wang

MolSSI Software Mentor:  Benjamin Pritchard

“Development of reaction path finding and optimization methods and implementation into the QCArchive Infrastructure.”

Oregon Health & Science University

Adviser:  Dr. Daniel M. Zuckerman

MolSSI Software Mentor:

“Enhancing the WESTPA weighted ensemble simulation tool by implementing recent methodological advances in analysis for improved rate constant estimation.”

Carnegie Mellon University

Adviser: Prof. Noa Marom

MolSSI Software Mentor:  

“Developing crystal structure prediction of molecular co-crytsals”

Rutgers University

Adviser: Prof. Neepa T. Maitra

MolSSI Software Mentor:  

“Implementation and development of mixed quantum classical methods to study laser driven molecular dynamics within the framework of  the Exact Factorization approach”