The electronic polarizability of an ion or a molecule is a measure of the relative tendency of its electron cloud to be distorted from its normal shape by an electric field. On the molecular scale, in a condensed phase, any species sits in an electric field due to its neighbours, and the resulting polarization is an important contribution to the total interaction energy. Electrostatic interactions are crucial for determining the majority of chemical–physical properties of the system and electronic polarization is a fundamental component of these interactions. Thus, polarization effects should be taken into account if accurate descriptions are desired. In classical computer simulations, the forces required to drive the system are typically based on interatomic interaction potentials derived in part from electronic structure calculations or from experimental data. Owing to the difficulties in including polarization effects in classical force fields, most of them are based just on pairwise additive interaction potentials. At present, major efforts are underway to develop polarizable interaction potentials for biomolecular simulations. In this review, various ways of introducing explicit polarizability into biomolecular models and force fields are reviewed, and the progress that might be achieved in applying such methods to study potassium channels is described.
|Number of pages||16|
|Journal||Proceedings of the Royal Society A: Mathematical Physical and Engineering Sciences|
|Publication status||Published - 1 Jun 2009|
- molecular dynamics simulations, polarization effects, force fields, ab initio, K+ channels, MOLECULAR-DYNAMICS SIMULATIONS, POLARIZABLE FORCE-FIELDS, SMALL ORGANIC-MOLECULES, QUANTUM-MECHANICAL CALCULATIONS, ACCURATE INDUCTION ENERGIES, CLASSICAL DRUDE OSCILLATORS, FLUCTUATING CHARGE MODEL, KCSA K+ CHANNEL, AB-INITIO, ATOMIC CHARGES