Molecular modelling and free-energy calculations of protein–ligand binding

Computational modelling of the structure and thermodynamics of microscopic models provides a valuable tool for research on the molecular mechanisms of biochemical processes and on the reactivity of physiologically active compounds. The review concerns methods of free-energy calculations of equilibrium systems, including various techniques developed to improve the accuracy and efficiency of computations. Calculations of the binding thermodynamics for model protein–ligand complexes are illustrated taking bacteriophage $\mathrm{T}4$ lysozyme and $\beta$-trypsin as model proteins. The role and potential of molecular modelling methods in drug design are discussed.
The bibliography includes 237 references.