The approximate treatment of electrostatic interactions in computer simulations of (bio-)molecular systems currently represents one of the bottlenecks in the accuracy of these methods. This is because, due to computational costs, simulated systems are restricted to very limited sizes (=1000 nm3), which are typically small compared to the range of electrostatic interactions in these systems. Thus, electrostatic interactions cannot be computed in an exact manner, and uncontrolled approximations can give rise to important artifacts (finite-size effects), which may impair the reliability of many current simulations. A strategy followed in our group to analyze and improve electrostatic schemes for explicit-solvent molecular simulations is to use continuum electrostatics with the goal of understanding, correcting and ultimately eliminating finite-size effects.
Because of their magnitude and long-range nature, electrostatic interactions play an important role in determining the properties of (bio-)molecular systems. A combination of methods such as continuum electrostatics, explicit-solvent MD, and a method developed in our group to perform MD at constant pH, are applied to investigate the role of electrostatic interactions in the context of e.g. complexation equilibria, pH-dependent conformational equilibria, protein folding, effect of mutations on protein stability, etc.
Major Algorithmic Contributions
- A generalised reaction-field method for MD [95.15]
- Calculating electrostatic interactions using the particle-particle particle-mesh method with non-periodic long-range forces [96.04]
- Stochastic dynamical treatment of the dielectric continuum in MD [97.09]
- Calculation of dielectric permittivity via constrained dipole-moment simulation [01.28]
- A method to compute dielectric properties of liquids using an external field [11.13]