Jump to main content
Jump to site search

Issue 10, 2014
Previous Article Next Article

Current and emerging opportunities for molecular simulations in structure-based drug design

Author affiliations

Abstract

An overview of the current capabilities and limitations of molecular simulation of biomolecular complexes in the context of computer-aided drug design is provided. Steady improvements in computer hardware coupled with more refined representations of energetics are leading to a new appreciation of the driving forces of molecular recognition. Molecular simulations are poised to more frequently guide the interpretation of biophysical measurements of biomolecular complexes. Ligand design strategies emerge from detailed analyses of computed structural ensembles. The feasibility of routine applications to ligand optimization problems hinges upon successful extensive large scale validation studies and the development of protocols to intelligently automate computations.

Graphical abstract: Current and emerging opportunities for molecular simulations in structure-based drug design

Back to tab navigation

Publication details

The article was received on 02 Oct 2013, accepted on 10 Jan 2014 and first published on 15 Jan 2014


Article type: Perspective
DOI: 10.1039/C3CP54164A
Phys. Chem. Chem. Phys., 2014,16, 4465-4477
  • Open access: Creative Commons BY license
  •   Request permissions

    Current and emerging opportunities for molecular simulations in structure-based drug design

    J. Michel, Phys. Chem. Chem. Phys., 2014, 16, 4465
    DOI: 10.1039/C3CP54164A

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements