Andrei Pisliakov

Dr Andrei Pisliakov

Senior Lecturer in Physics and Dundee Fellow

  • Tel: 01382 388758
  • Email:
  • Dr Andrei Pisliakov Divisions of Physics and Computational Biology MSI Building, 2L3/501B Dow Street Dundee DD1 5EH


Andrei Pisliakov obtained his first degree (in Physics) from the Belarus State University in Minsk and PhD (in Theoretical Chemistry) from the Technical University of Munich, Germany.

In 2004, he moved to California for a postdoc in the lab of Graham Fleming at Berkeley. Andrei carried out theoretical work in femtosecond spectroscopy, with applications to ultrafast energy transfer in photosynthetic complexes. Driven by a strong interest in biology and “real world” applications of physical concepts, in 2005 Andrei joined the lab of Arieh Warshel at the University of Southern California in Los Angeles. His research there focused on simulations of proton transfer in biological systems and enzyme catalysis. Between 2009 and 2013, Andrei held an FPR fellow and a contract researcher positions in the group of Yuji Sugita at the RIKEN Institute in Japan. During that period he extensively used supercomputers for large-scale simulations of membrane proteins and established collaborations with leading structural biology and biochemistry groups. Andrei joined the University of Dundee as a Senior Lecturer & Dundee Fellow in July 2013.

Research Interests

Theoretical and Computational Biophysics

  • Use (and develop new) methods for biomolecular simulations:
    • atomistic molecular dynamics (MD)
    • quantum mechanics/molecular mechanics (QM/MM)
    • empirical valence bond (EVB)
    • hierarchical multiscale methods
  • Apply to:
    • membrane proteins
    • proton transfer in biology
    • bioenergetics: proton and ion pumps, respiratory enzymes, photosynthetic complexes

Selected Recent Publications

  • Lyons JA, Aragão D, Slattery O, Pisliakov AV, Soulimane T & Caffrey M. Structural insights into electron transfer in caa3-type cytochrome oxidase. Nature 487, 514-518 (2012).
  • Pisliakov AV, Hino T, Shiro Y & Sugita Y. Molecular dynamics simulations reveal proton transfer pathways in cytochrome c-dependent nitric oxide reductase. PLOS Comp. Biol. 8, e1002674 (2012).
  • Matsumoto Y, Tosha T, Pisliakov AV, Hino T, Sugimoto H, Nagano S, Sugita Y & Shiro Y. Crystal structure of quinol-dependent nitric oxide reductase from Geobacillus stearothermophilus. Nature Struct. Mol. Biol.19, 238-245 (2012).
  • Pisliakov AV, Cao J, Kamerlin SCL & Warshel A. Enzyme millisecond conformational dynamics do not catalyze the chemical step. PNAS 106, 17359-17364 (2009).
  • Pisliakov AV, Sharma PK, Chu ZT, Haranczyk M & Warshel A. Electrostatic basis for the unidirectionality of the primary proton transfer in cytochrome c oxidase. PNAS 105, 7726-7731 (2008).
  • Braun-Sand S, Sharma PK, Chu ZT, Pisliakov AV & Warshel A. The energetics of the primary proton transfer in bacteriorhodopsin revisited: It is a sequential light induced charge separation after all. Biochim. Biophys. Acta Bioenergetics 1777, 441-452 (2008).
  • Warshel A, Kato M & Pisliakov AV. Polarizable force fields: History, test cases and prospects. J. Chem. Theory Comput. 3, 2034-2045 (2007).
  • Kato M, Pisliakov AV & Warshel A. The barrier for proton transport in aquaporins as a challenge for electrostatic models: The role of protein relaxation in mutational calculations. Proteins: Struct. Funct. Bioinf. 64, 829-844 (2006).