2 papers
physics.chem-ph2026
Development of an Optimized Parameter Set for Monovalent Ions in the Reference Interaction Site Model of Solvation
Felipe Silva Carvalho, Alexander McMahon, David A. Case +1
Accurate modeling of aqueous monovalent ions is essential for understanding the function of biomolecules, such as nucleic acid stability and binding of charged drugs to protein tar…
physics.chem-ph2025
Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
Steven Ayoub, Michael Barton, David A. Case +1
Accurate absolute binding free energy (ABFE) calculations can reduce the time and cost of identifying drug candidates from a diverse pool of molecules that may have been overlooked…