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Current Computer-Aided Drug Design


ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Drug Design Benefits from Molecular Dynamics: Some Examples

Author(s): Ji-Long Zhang, Qing-Chuan Zheng, Wen-Ting Chu and Hong-Xing Zhang

Volume 9, Issue 4, 2013

Page: [532 - 546] Pages: 15

DOI: 10.2174/15734099113099990024

Price: $65


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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