Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


Drug Design Benefits from Molecular Dynamics: Some Examples

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


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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Article Details

Year: 2013
Page: [532 - 546]
Pages: 15
DOI: 10.2174/15734099113099990024
Price: $58