5 citations · 9 across the 3 of their papers we have counts for
3 papers
Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy Calculations
Gabriela B. Correa, Charlles R. A. Abreu, Nisanth N. Nair +1
Accurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational mode…
A New Formulation for the Concerted Alchemical Calculation of van der Waals and Coulomb Components of Solvation Free Energies
Gabriela B. Correa, Jessica C. S. L. Maciel, Frederico W. Tavares +1
Alchemical free energy calculations via molecular dynamics have been widely used to obtain thermodynamic properties related to protein-ligand binding and solute-solvent interaction…
Effects of the growth kinetics on solute diffusion in porous films
Gabriela B. Correa, Renan A. L. Almeida, Fabio D. A. Aarao Reis
For the development of porous materials with improved transport properties, a key missing ingredient is to determine the relations between growth kinetics, structure, and transport…