MolSSI’s 2024-2025 Software Fellows
Timotej Bernat
University of Colorado Boulder
2024-25 Software Fellow
"Enabling systematic, high-throughput exploration of chemical and morphological polymer design spaces by developing software-based techniques for constructing and modeling general organic polymer systems at the atomic, molecular, and nanoscale using molecular dynamics."
Carlos Bueno
Rice University - Postdoc
2024-25 Software Fellow
"Development of a forcefield term in OpenMM for predicting protein stability, retrainable with new protein stability data, and applicable across multiple coarse-grained simulation frameworks"
Moses Chung
Washington University in St. Louis
2024-25 Software Fellow
"Implementation of GPU-accelerated AMOEBA implicit solvent model to compute binding free energies and development of next-generation force fields."
Shuhang Li
Emory University
2024-25 Software Fellow
“Efficient implementation of accurate and stable equation-of-motion multireference renormalization group algorithms for simulations of electronic excitation, ionization, and attachment in open-shell systems.”
Ruby Manderna
University of North Carolina at Charlotte
2024-25 Software Fellow
"Molecular dynamics, open data, and reproducibility through connecting ab initio qed to the MDI and the QCArchive."
C. Levi Petix
Auburn University
2024-25 Software Fellow
“Development of a Python package for transparent, reproducible simulation-based optimization of molecular materials."
Yiwen Wang
University of Wisconsin-Madison
2024-25 Software Fellow
“Implementing constrained multicomponent time-dependent density functional theory for simulating excited state dynamics with nuclear quantum effects.”
Caitlin Whitter
Purdue University
2024-25 Software Fellow
"Design and implementation of a software pipeline for extracting representative subsets of molecular science datasets to enable efficient neural network training and greater insight into the underlying distribution of the datasets."