Drug Design Benefits from Molecular Dynamics: Some Examples
With the increasing application of various computer techniques in new drug development, molecular dynamics
(MD) simulation, as a promising tool for rational drug design, is playing a more and more vital role. In this review, we
initially give a brief recapitulation of relevant basic MD theories, followed by an additional introduction of the current
state-of-the-art MD methodologies, mainly involving steered molecular dynamics (SMD) and constant pH molecular
dynamics (CpHMD). Both of the methods extend research field of conventional MD simulations. In the end, some
interesting examples using these latest MD approaches are also presented to demonstrate their practicability and validity
for the study on the ligand-receptor interaction.
Keywords: Constant pH molecular dynamics, Drug design, Ligand-receptor interaction, Molecular dynamics, Steered molecular dynamics.
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