86 citations · 212 across the 14 of their papers we have counts for
16 papers
DigiPhen: a new paradigm for building predictive models of biological systems
H. Steven Wiley, Angela Cintolesi, Niaz Bahar Chowdhury +7
Reengineered biological systems have the potential to revolutionize chemical and material production, enhance critical mineral recovery, serve as threat sensors and improve human h…
Networked Intelligence: Active Shared Context Graphs for Human-AI Team Science
Sutanay Choudhury, Jeffrey J. Czajka, Lummy M. O. Monteiro +15
Most AI-for-science systems focus on scaling a single reasoning process by using better models, larger context windows, long-horizon agentic execution, or digital co-scientists wor…
Computational and Systems Biology Advances to Enable Bioagent-Agnostic Signatures
Andy Lin, Cameron Torres, Errett C. Hobbs +5
Enumerated threat agent lists have long driven biodefense priorities. The global SARS-CoV-2 pandemic demonstrated the limitations of searching for known threat agents as compared t…
A Simple Electrostatic Model for the Hard-Sphere Solute Component of Nonpolar Solvation
Christopher D. Cooper, Jaydeep P. Bardhan
We propose a new model for estimating the free energy of forming a molecular cavity in a solvent, by assuming this energy is dominated by the electrostatic energy associated with c…
Efficient Evaluation of Ellipsoidal Harmonics for Potential Modeling
Thomas S. Klotz, Jaydeep P. Bardhan, Matthew G. Knepley
Ellipsoidal harmonics are a useful generalization of spherical harmonics but present additional numerical challenges. One such challenge is in computing ellipsoidal normalization c…
Predicting Solvation Free Energies and Thermodynamics in Polar Solvents and Mixtures Using a Solvation-Layer Interface Condition
Amirhossein Molavi Tabrizi, Spencer Goossens, Ali Mehdizadeh Rahimi +2
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous pola…