Surfactant pKa Calculations using Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2017 at "Biophysical Journal"
DOI: 10.1016/j.bpj.2016.11.2821
Abstract: The protonation state for ionizable surfactants is crucial for self-assembly, phase behavior, and morphology. For example, oleic acid forms vesicles at intermediate pH conditions (∼7-9), micelles at high pH, and oil phases at low pH.… read more here.
Keywords: molecular dynamics; using molecular; surfactant pka; pka calculations ... See more keywords
Antioxidant activity and pKa calculations of 4‑mercaptostilbene and some derivatives: A theoretical approach
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.11.092
Abstract: Abstract The radicals scavenging activity of some mercaptostilbenes and their hydroxyl analogs were investigated with the density functional theory method. The HAT, SET–PT and SPLET mechanisms were studied in vacuum and some solvents and the… read more here.
Keywords: pka calculations; antioxidant activity; activity pka; activity ... See more keywords
PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa Calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00718
Abstract: The protonation of titratable residues has a significant impact on the structure and function of biomolecules, influencing many physicochemical and ADME properties. Thus, the importance of the estimation of protonation free energies (pKa values) is… read more here.
Keywords: pka calculations; based pka; pypka flexible; poisson boltzmann ... See more keywords