Sebastian Lee
Sebastian Lee California Institute of Technology 2019-2021 Software Fellow Adviser: Prof. Thomas Miller MolSSI Software Mentor: Dr. Taylor Barnes “Creation of a general, open-sourced implementation the projection-based wavefunction- in-DFT embedding method to provide a general framework for application studies using wide-ranging codes and for quantum embedding method developments“
Kate Lebold
Kate Lebold Pennsylvania State University 2017-2019 Software Fellow Adviser: Prof. William Noid MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi “Thermodynamic state point transferability of coarse-grained models through the force-, pressure-, and energy-matching methodologies“
Rachel Kurchin
Dr. Rachel Kurchin Carnegie Mellon University 2021 Software Fellow Advisor: Prof. Vankat Viswanathan MolSSI Software Mentor: Dr. Sina Mostafanejad “Development of next-generation graph-based models as computationally inexpensive surrogates for first-principles quantum calculations“
James M. Krieger
James M. Kriger University of Pittsburgh 2020 Software Fellow Adviser: Prof. Ivet Bahar MolSSI Software Mentor: Dr. Andrew Abi-Mansour “Applying a multi-component computational approach to the coronavirus spike protein, which will provide a greater understanding of how the virus enters host cells and therefore will help identify drugs that interfere with such mechanisms.“
Lauren Koulias
Lauren Koulias University of Washington 2019-2020 Software Fellow Adviser: Prof. Xiaosong Li MolSSI Software Mentor: Dr. Jonathan Moussa and Dr. Daniel Smith “Development of time-dependent equation-of-motion coupled-cluster methods with a focus on relativistic effects“
Monika Kodrycka
Monika Kodrycka Auburn University 2019 Software Fellow Adviser: Prof. Konrad Patkowski MolSSI Software Mentor: Dr. Levi Naden “The development of a massively parallel framework for computing dispersion energies using explicitly correlated methods“
M. Eric Irrgang
M. Eric Irrgang University of Virginia 2018-2019 Software Fellow Adviser: Prof. Peter Kasson MolSSI Software Mentor: Dr. Jessica A. Nash “Development of a GROMACS extension API and Python module for scalable complex workflows“
Alex Holehouse
Alex Holehouse Washington University in St. Louis 2019 Software Fellow Adviser: Prof. Rohit V. Pappu MolSSI Software Mentor: Dr. Jessica A. Nash “Development of computational tools to explore and understand bimolecular phase separation of intrinsically disordered proteins“
Jennifer Hays
Jennifer Hays University of Virginia 2018-2020 Software Fellow Adviser: Prof. Peter M. Kasson MolSSI Software Mentor: Dr. Benamin Pritchard “Development of methods and software to integrate complex, multi-modal experimental data into molecular dynamics simulations“
Mojtaba Haghighatlari
View Documentation View on GitHub Mojtaba Haghighatlari University at Buffalo 2018-2020 Software Fellow Adviser: Prof. Johannes Hachmann MolSSI Software Mentor: Dr. Doaa Altarawy “Advancing Machine Learning Methodology and Software for Data-Driven Discovery in Chemistry“