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."
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"
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"
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"
University of Texas at Austin
2022-23 Software Fellow
Advisor: Prof. Graeme Henkelman
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Development of on-the-fly machine learning Fortran module to accelerate optimization process”
University of Pittsburgh
2023-24 Software Fellow
MolSSI Software Mentor:
"An Interoperable WESTPA Framework for Machine-Learning-Enhanced Weighted Ensemble Simulations of Rare Events"
University of California, Irvine
2018-2020 Software Fellow
Adviser: Prof. David L. Mobley
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Development of an enhanced sampling toolkit for molecular dynamics simulations in OpenMM"
Massachusetts Institute of Technology
2019-2020 Software Fellow
Adviser: Prof. Heather J. Kulik
MolSSI Software Mentor: Dr. Daniel Smith
“Improving the interoperability of quantum chemistry packages and enabling in-situ automated analysis and control of simulations"
Duke University
2018-2020 Software Fellow
Adviser: Prof. Weitao Yang
MolSSI Software Mentor: Dr. Taylor Barnes
“Theory and implementation of a localized orbital scaling correction to generate improved functionals"
University of Chicago
2020 Software Fellow
Adviser: Prof. Gregory Voth
MolSSI Software Mentor: Dr. Andrew Abi-Mansour
“Development of Multiscale Ultra-Coarse-Graining (UCG) Computational Framework for Simulating Biochemical Reaction Networks"