Michael L. Klein - Biography#

Klein has advanced the field of computer simulation and modelling of molecular systems over a broad front. His early works focused on developing pragmatic intermolecular force fields to be used in computer simulation Monte Carlo and molecular dynamics (MD) simulations of molecular systems, such as water and aqueous solutions. During the 1980’s and early 1990’s his group developed and elaborated algorithms and methodologies to enable the efficient and rigorous computer simulation of macromolecular systems. These seminal works have been influential and are very highly cited because of their broad utility. Every modern MD simulation code employs these algorithms in one form or other. Thus, modern molecular simulation studies of chemical systems ranging from surfactants to proteins and from lipid membranes to energy materials - including solid electrolyte fuel cells, and so-called “green” ionic liquids - take advantage of these algorithms. His pioneering simulation studies of surfactants, lipid membranes, and membrane-bound ion channels are noteworthy.

Klein realized early on the power of the employing computer simulations with empirical and/or quantum-chemistry derived force fields to help rationalize contemporary experiments in the chemical sciences. In so doing, he was able to gain unprecedented understanding of self-assembling macromolecular systems. Klein also pioneered the notion of employing so-called coarse grain models, which are an especially valuable approach for chemical systems obviously too large and complex to be handled by either analytical theory or quantum chemical methods. In his more recent works, Klein continues to advance the field of molecular simulations with new sampling algorithms.. His current research is focused on employing ab initio and other methodologies to understanding the behaviour of materials, including macromolecules. The study of water continues to be an enduring fascination .