Polarizable force fields

• SWM4-DP water model (positively charged Drude oscillator)
  G. Lamoureux, A. D. MacKerell, Jr., and B. Roux. 2003. A simple polarizable model of water based on classical Drude oscillators. J. Chem. Phys. 119, 5185-5197. Link
• SWM4-NDP water model (negatively charged Drude oscillator)
  G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr. 2006. A polarizable model of water for molecular dynamics simulations of biomolecules. Chem. Phys. Lett. 418, 245-249. Link
• SWM4-0 water model (point dipole)
  J. Blumberger and G. Lamoureux. 2008. Reorganization free energies and quantum corrections for a model electron self-exchange reaction: comparison of polarizable and non-polarizable solvent models. Mol. Phys. 106, 1597-1611. Link
• Cation–π models
  E. A. Orabi and G. Lamoureux. 2012. Cation-π and π-π Interactions in Aqueous Solution Studied Using Polarizable Potential Models. J. Chem. Theory Comput. 8, 182-193. Link

3DCNN

• G. Derevyanko, S. Grudinin, Y. Bengio, G. Lamoureux. 2018. Deep convolutional networks for quality assessment of protein folds. Link
• Code and data: GitHub.