1 citations · 1 across the 2 of their papers we have counts for
3 papers
Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
Felipe Silva Carvalho, Steven Ramsey, Tom Kurtzman +2
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD…
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…
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…