MolSSI’s 2023-2024 Software Fellows
Anja Conev
Rice University
2023-24 Software Fellow
MolSSI Software Mentor: Dr. Jing Chen
"Developing the DINC-Ensemble toolkit for accelerated ensemble docking of large flexible ligands"
Diego Kleiman
University of Illinois, Urbana-Champaign
2023-24 Software Fellow
MolSSI Software Mentor:
"Design and implementation of a machine learning model for automatic reaction coordinate discovery in proteins"
Jeremy Leung
University of Pittsburgh
2023-24 Software Fellow
MolSSI Software Mentor:
"An Interoperable WESTPA Framework for Machine-Learning-Enhanced Weighted Ensemble Simulations of Rare Events"
Ericka Miller
Case Western Reserve University
2023-24 Software Fellow
MolSSI Software Mentor:
“Implementing an efficient, stable, and open-source version of the state-averaged Resonating Hartree-Fock method for use in photochemical applications”
Augustine Onyema
Graduate Center, City University of New York
2023-24 Software Fellow
MolSSI Software Mentor:
“Developing python modules to compute the lifetimes of hydrogen bonds and characterize the conditional activity of proteins by secondary structure type to deduce protein conformations”
David Poole
Georgia Tech
2023-24 Software Fellow
Advisor: Prof. David Sherrill
MolSSI Software Mentor: Dr. Sina Mostafanejad
"Development of reduced-scaling coupled cluster utilizing graphics processing units to enable high-performance, high-accuracy calculations"
Evan Pretti
University of California, Santa Barbara
2023-24 Software Fellow
MolSSI Software Mentor:
“Development of a flexible and extensible Python framework for high-performance replica exchange molecular dynamics simulations using the OpenMM simulation engine, with applications to coarse-grained modeling of peptide aggregation”
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”