Molecular Modelling: All the Way from Atomistic Structure to Function in Complex Systems

Abstract

Molecular modelling lies at the nexus of two momentous developments in modern science: it couples the explosive development of computational power with the drive towards molecular-scale understanding and subsequent control of function and properties in complex systems. Indeed, one of the great challenges in modern science involves establishing quantitative relationships between macroscopic function and organization of biological systems and materials on the one hand and the underlying molecular architectures, interactions, and dynamics on the other. Breakthroughs in this challenge are likely to have substantial impacts in the knowledge-based economy in the coming decades, with technologies as crucial yet disparate as the fabrication of new computers and the development of new fluorescent probes for in vivo tissue imaging and medical diagnostics, bringing enormous benefits to Australia’s society and its economy. Computational molecular science is emerging as a critical enabling technology for in-silico approaches to this challenge. Its potential for generating molecular paradigms to rationalize phenomena in biology, materials science, and nanoscience has emerged as a possibility in recent years through the simultaneous development of ever more powerful high-performancecomputing hardware, together with new generations of scalable algorithms for solving the equations governing molecular behaviour. In parallel, and equally important, are advances in characterization (e.g. microscopy and high-throughput crystallography) which help contribute to the context in which meaningful computational problems can be formulated and tackled. This thematic issue of the Australian Journal of Chemistry presents a collection of papers associated with contributions to