Self-assembly of charged polymers and peptides and their interaction with phospholipid membranes[styled_box type=”framed”]
The aim of this project is to include electrostatics into the mean field models of interactions of lipid membranes with self-assembled nano-objects including functional biomimetic polymers, peptides, polymeric micelles and polymer therapeutic complexes/conjugates in order to enable the intelligent design of new materials with improved bilayer modifying properties. (see IPEC Solver)
This study may provide the molecular basis for the cytotoxicity of nano-objects and indicate the ways to reduce it. Combination of the Poisson-Boltzmann theory with the Single Chain Mean Field theory can test the inferred mechanisms for the interaction of charged nano-objects with phospholipid bilayers allowing to get insight into membrane association mechanisms.
- Efficient and Stable Method to Solve Poisson–Boltzmann Equation with Steep Gradients
Computational Electrostatics for Biological Applications 2015, pp 111-119 DOI: 10.1007/978-3-319-12211-3_5 Beibei Huang and Vladimir A. Baulin This work describes a method to solve Poisson–Boltzmann Equation (PBE) with steep gradients when common methods of solving non-linear equations do not converge or work inefficiently. This is particularly the case for relatively large boundary conditions leading to rapid changes of ...
- IPEC Solver: Numerical simulation tool to study inter-polyelectrolyte complexation
Comp. Phys. Comm., 184 (9), 2221–2229 (2013) B. Huang and V.A. Baulin IPEC Solver is a Windows program designed to analyze the stability of core–shell inter-polyelectrolyte complexes formed by complexation of oppositely charged block copolymers. The two-dimensional size distribution of the complexes composed by different numbers of positively or negatively charged polyelectrolytes ...