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

Julien Michel*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)4465-4477
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number10
DOIs
Publication statusPublished - 15 Jan 2014

Keywords

  • PROTEIN-LIGAND-BINDING
  • POLARIZABLE FORCE-FIELD
  • FREE-ENERGY CALCULATIONS
  • ISOTHERMAL TITRATION CALORIMETRY
  • FUNCTIONAL-GROUP CONTRIBUTIONS
  • ENTHALPY-ENTROPY COMPENSATION
  • INHOMOGENEOUS FLUID APPROACH
  • SOLVATION THERMODYNAMICS
  • CONFIGURATIONAL ENTROPY
  • EXPLICIT SOLVENT

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