摘要Computational biology methods are now firmly entrenched in the drug discovery process.These methods focus on modeling and simulations of biological systems to complement and direct conventional experimental approaches.Two important branches of computational biology include protein homology modeling and the computational biophysics method of molecular dynamics.Protein modeling methods attempt to accurately predict three-dimensional (3D) structures of uncrystallized proteins for subsequent structure-based drug design applications.Molecular dynamics methods aim to elucidate the molecular motions of the static representations of crystallized protein structures.In this review we highlight recent novel methodologies in the field of homology modeling and molecular dynamics.Selected drug discovery applications using these methods conclude the review.