Molecular Dynamics Simulations of Ion Channels

Abstract

Propelled by enormous increases in computational power, molecular dynamics (MD) simulations were first reported in 1957 by B.J. Alder and T.E. Wainwright and since then have moved from this proof of concept to routinely investigating the dynamics of complex systems composed of up to tens of millions of atoms. MD simulations are based on the idea that the equations of motion of a multi-particle system can be solved numerically within an acceptable level of accuracy; the resulting trajectory is key for calculating occupancy probabilities of distinct conformational states (sampling).

Topics & Concepts