Molecular simulation is increasingly demonstrating its practical value in the investigation of biological systems. Computational modelling of biomolecular systems is an exciting and rapidly developing area, which is expanding significantly in scope. A range of simulation methods has been developed that can be applied to study a wide variety of problems in structural biology and at the interfaces between physics, chemistry and biology. Here, we give an overview of methods and some recent developments in atomistic biomolecular simulation. Some recent applications and theoretical developments are highlighted.Biomolecular simulation and modelling: status, progress and prospects on a Computational mining Biomolecular simulation modelling combined molecular docking-based and pharmacophore-based target prediction strategy through a probabilistic fusion method for target ranking of anti-HIV-I P24-derived peptide mimic promising pharmacophores.
Biomolecular simulation΄; modelling status; progress; prospects; computational mining approach; combined molecular docking-based; pharmacophore-based; target prediction strategy; probabilistic fusion method; target ranking; anti-HIV-I; P24-derived; peptide mimic; pharmacophores; biomolecular simulation; molecular modelling; molecular dynamics; force fields; quantum mechanics/molecular mechanics; quantum chemical modelling