20 citations · 28 across the 4 of their papers we have counts for
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physics.comp-ph2022★ 4 cited
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…
physics.comp-ph2018★ 4 cited
Refinement of Thermostated Molecular Dynamics Using Backward Error Analysis
Ana J. Silveira, Charlles R. A. Abreu
Kinetic energy equipartition is a premise for many deterministic and stochastic molecular dynamics methods that aim at sampling a canonical ensemble. While this is expected for rea…