Duc D. Nguyen

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Introduction Poisson-Boltzmann (PB) model is a one of the most used implicit solvent models in biophysical modeling. Making the PB model applicable for the electrostatic solvation (∆G el) and binding (∆∆G el) free energy estimation requires reliable and accurate PB solvers. It was warned that the widely used grid spacing of 0.5 Å produces unacceptable(More)
This article explores the impact of surface area, volume, curvature, and Lennard-Jones (LJ) potential on solvation free energy predictions. Rigidity surfaces are utilized to generate robust analytical expressions for maximum, minimum, mean, and Gaussian curvatures of solvent-solute interfaces, and define a generalized Poisson-Boltzmann (GPB) equation with a(More)
Milk proteins including casein are sources of peptides with bioactivity. One of these peptides is beta-casomorphin (BCM) which belongs to a group of opioid peptides formed from β-casein variants. Beta-casomorphin 7 (BCM7) has been demonstrated to be enzymatically released from the A1 or B β-casein variant. Epidemiological evidence suggests the peptide BCM 7(More)
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