Molecular dynamics driven drug discovery leaping forward with confidence

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Molecular dynamics (MD) is an important tool that can offer significant benefits to structure-based drug design. This review addresses the theoretical background and various applications of MD that can transform the current drug discovery efforts.

 Given the significant time and financial costs of developing a commercial

drug, it remains important to constantly reform the drug discovery
pipeline with novel technologies that can narrow the candidates down to
the most promising lead compounds for clinical testing. The past decade
has witnessed tremendous growth in computational capabilities that
enable in silico approaches to expedite drug discovery processes. Molecular
dynamics (MD) has become a particularly important tool in drug design
and discovery. From classical MD methods to more sophisticated hybrid
classical/quantum mechanical (QM) approaches, MD simulations are now
able to offer extraordinary insights into ligand–receptor interactions. In
this review, we discuss how the applications of MD approaches are
significantly transforming current drug discovery and development

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