Valeria Rios Vargas
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”
Zhengkai Tu
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”
Evan Pretti
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”
David Poole
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”
Augustine Onyema
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”
Ericka Miller
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”
Diego Kleiman
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
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”
Anja Conev
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”