Accurate treatment of electrostatics is key for reliable description of large scale biomolecular systems, which are characterised by strongly polar or polyelectrolyte moieties. The long-range nature of the electrostatics and the computation of pair wise potentials pose a severe limitation to the affordable length and time scales in particle-based simulation techniques. A new hybrid particle-field multi scale approach, in which Molecular Dynamics is combined with field based on density functional (hPF-MD), [1] has emerged as a promising alternative to the traditional particle-based simulation methods. The method has been so far successfully applied to different polymeric systems at the mesoscale, including lipids, block-copolymers and multiphase systems [2]. Recent developments of this method include explicit treatment of electrostatic interactions using a charge field with uniform dielectric permittivity (hPF-MD/e) [3]. In this talk, I will give a brief introduction of the hPF-MD approach, the implementation of electrostatics in OCCAM (hPF-MD/e) code and its performance and finally present recent results on charged amphiphilic systems shown in figure 1.
Figure1. Schematic representation of the aggregation of charged amphiphiles of different shapes in aqueous solution.
References:
[1] G. Milano and T. Kawakatsu, J Chem Phys, 130, 214106 (2009); J Chem Phys, 133, 214102 (2010).
[2] A. De Nicola et al., J Chem Theory Comput, 7, 2947 (2011); A. De Nicola et al., J Chem Theory Comput, 10, 5651 (2014). [3] You-Liang Zhu et al., Phys. Chem. Chem. Phys., 18,9799 (2016).
The Hylleraas seminars alternate between Oslo and Tromsø in room V205 (Oslo) and ROOM #1.441 (LEVEL 4) Teorifagbygget, House 1 (Tromsø).
The seminars alternate beetween our two Universities and is broadcasted by video to the other place.