Previous Software Fellows
Rithwik Tom
Carnegie Mellon University
2021 Software Fellow
Adviser: Prof. Noa Marom
MolSSI Software Mentor: Dr. Jonathan Moussa
“Development of crystal structure prediction of molecular co-crystals"
Zhengkai Tu
Massachusetts Institute of Technology
2023-24 Software Fellow
MolSSI Software Mentor:
“Development of a microservice-based synthesis planning tool for accelerating molecular discovery with tree search and machine learning algorithms”
Valeria Rios Vargas
Rutgers University
2023-24 Software Fellow
Advisor: Prof. Michele Pavanello
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Modeling plasmonic nanoparticles and their dynamical interaction with molecules and materials with quantum embedding methods based on subsystem DFT, orbital-free DFT and retardation-including electrodynamics”
Patricia Vindel Zandbergen
Rutgers University
2021 Software Fellow
Advisor: 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"
Oanh Vu
Vanderbilt University
2017-2019 Software Fellow
Adviser: Prof. Jens Meiler
MolSSI Software Mentor: Dr. Doaa Altarawy
“Machine-learning models used for drug discovery through local similarity-based descriptors with traditional autocorrelation descriptors"
Zhi Wang
Washington University in St. Louis
2019 Software Fellow
Adviser: Prof. Jay W. Ponder
MolSSI Software Mentor: Dr. Andrew Abi-Mansour
“GPU-accelerated library of the next-generation force fields and enhanced sampling methods for molecular dynamics simulations"
Xiao Wang
Purdue University
2022-23 Software Fellow
Advisor: Prof. Daisuke Kihara
MolSSI Software Mentor: Drs. Jessica Nash, Sam Ellis and Jing Chen
"We will develop a computational method for modeling DNA and RNA from cryo-EM maps."
Michael D. Ward
Washington University School of Medicine
2020 Software Fellow
Advisor: Prof. Gregory R. Bowman
MolSSI Software Mentor: Dr. Sina Mostafanejad
“Deep learning to identify the mechanistic basis for biochemical differences between protein variants"
Geemi P. Wellawatte
University of Rochester
2020 Software Fellow
Adviser: Prof. Andrew White
MolSSI Software Mentor: Dr. Eliseo Marin-Rimoldi
“Development of an automated, complete coarse-grained simulation model"
Bryce M. Westheimer
Iowa State University
2020-2021 Software Fellow
Adviser: Prof. Mark S. Gordon
MolSSI Software Mentor: Dr. Taylor Barnes
“Development of a high-performance, open source library for fragment-based ab initio quantum chemistry simulations"