Biomolecular simulation and computation - from classical to quantum

Abstract

Recent advances in molecular computations and simulations of biological molecules, such as proteins, polynucleotides, and lipids, are reviewed. The methods of the classical molecular simulation have been largely refined, and nowadays the classical simulations are extensively performed to analyze the biomolecular systems. The quantum computations, on the contrary, are still in an underdevelped stage. Nevertheless, their recent methodological advances are noteworthy. In particular, the Fragment Molecular Orbital (FMO) method is expected to extend the quantum computations and dynamics simulations of biological molecules owing to its high precision, speed, and parallel efficiency.