Polyelectrolyte pKa from experiment and molecular dynamics simulation
نویسندگان
چکیده
The pKa of a polyelectrolyte has been determined experimentally by potentiometric titration and computed using Molecular Dynamics (MD) constant pH (CpH)methodology, which allows the pKa of each titratable site along the polymer backbone to be determined separately, a procedure which is not possible by current experimental techniques. By using experimental results within the CpHMD method, the simulations show that the protonation states of neighbouring residues are anti-correlated so that the charges are wellseparated. As found with previous simulation studies on model polyelectrolytes, the end groups are predicted to be the most acidic. CpHMD is shown to result in distinct polymer conformations, brought about by the range of protonation states changes along the polymer; this can now be used in the design of pH-responsive polymers for, amongst other applications, additive formulation and drug delivery devices.
منابع مشابه
Molecular Dynamics Simulation of Potassium Chloride Melting(.I. Microcrystal Simulation and Sample Size Effect)
The effect of sample size on the melting parameter of simulated potassium chloride microcrystal is investigated by molecular dynamics simulation. The size of microcrystal is varied from 8 to 4096 ions. The increase in melting temperature with sample size was found to be in good agreement with the theory.
متن کاملMolecular Dynamics Simulation of Water in Single WallCarbon Nanotube
The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...
متن کاملMechanomutable properties of a PAA/PAH polyelectrolyte complex: rate dependence and ionization effects on tunable adhesion strength
Advances in nanoscale processing and simulation have led to the capability to directly control the mechanical properties of a material through change of its structural makeup at the nanoscale. A novel class of mechanomutable materials in which mechanical properties can be both tunable and reversible via in situ modifications of a material’s nanostructure through stimuli such as pH, light, or el...
متن کاملMolecular Modeling Studies on Vinblastine Binding Site of Tubulin for Antimitotic agents
Medicinal chemistry depends on many other disciplines ranging from organic chemistry andpharmacology to computational chemistry. Typically medicinal chemists use the moststraightforward ways to prepare compounds. The validation of any design project comes from thebiological testing.Studies of the binding site of vinblastine by a single cross—linking experiment identified it asbeing between resi...
متن کاملIdentification of RNA-binding sites in artemin based on docking energy landscapes and molecular dynamics simulation
There are questions concerning the functions of artemin, an abundant stress protein found in Artemiaduring embryo development. It has been reported that artemin binds RNA at high temperatures in vitro, suggesting an RNA protective role. In this study, we investigated the possibility of the presence of RNA-bindingsites and their structural properties in artemin, using docking energy ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2017