Photo of Dmitry Nerukh
    • School of Engineering and Applied Science, Aston University

      B4 7ET Birmingham

      United Kingdom


    Research output per year

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    Personal profile

    Research Interests

    • Hybrid hydrodynamics/molecular dynamics multiscale, multiphysics modelling. Modelling bio-molecular systems where fully atomistic and purely hydrodynamic representations coexist and smoothly transform into each other at different spatial locations.
    • All-atom molecular dynamics simulation of entire viruses. Modelling whole viruses including surrounding water at atomistic resolution. High performance molecular dynamics is used for systems of 3-5 million atoms.
    • Kinetics of ligand binding. Obtaining the rates of binding of small molecules to proteins from realistic full-atom molecular dynamics simulations. Developing approaches for calculating correct bio-molecular transformation rates, taking into account non-Markvoian behaviour of states.
    • Self-organising molecular systems. Adapting and evolving chemical systems. Applications to self-organising materials.
    • Complexity of dynamical systems. Quantitative approaches to computing the complexity of physical systems. Informational contents of classical dynamics of molecular systems. Molecules as non-linear dynamical systems.
    • Protein folding. Molecular Dynamics simulation of protein folding. Complexity of the dynamics of folding. “Controlled MD” a correct methods for accelerated folding simulations.
    • Bohmian quantum dynamics. Application of Bohmian mechanics to realistic molecular systems. Developing methods for effective propagation of Bohmian quantum trajectories for multidimensional systems.

    Membership of Professional Bodies

    Chartered Chemist, Fellow of the Royal Society of Chemistry

    Research Projects/Collaborations

    Most important projects:


    Horizon2020 RISE project “Theoretical and computational investigation of tuberculosis antimicrobial resistance development based on extensive experimental library of mycobacterium strains”, the consortium includes 11 partners in UK, Spain, Italy, Russia, Ukraine, Equador, Japan; 58 secondments are planned for 159 personmonths work, total budget 730k EUR.


    1.2M EUR project “Using next generation computers and algorithms for modelling the dynamics of large biomolecular systems” funded by G8 Research Councils Initiative on Multilateral Research Funding in 2011. The UK teams received e697K of funding (e415K in Aston University and e282K in Cambridge University).

    2.1M EUR EU Framework 6 (NEST-2003-Path-1) project “Emergent organisation in complex biomolecular systems”, EMBIO, one of 13 EU funded large scale initiatives. The consortium consisted of 8 research groups from 6 European countries. Three major meetings have been organised (∼40 participants is a typical scale). The project resulted in 77 publications and over 60 conference presentations.

    Funding Applications and Awards

    • total number of grants: 21
    • overall funding: ~£4.4M

    Teaching Activity


    Undergraduate module AM20VR “Vector Calculus”.

    Undergraduate module AM30AT “Approximation Theory”.

    Postgraduate module AM40AC “Algorithms and Computational Mathematics

    Postgraduate module DS40AC for Rolls-Royce Digital Academy “Algorithms and Computational Mathematics


    Undergraduate module AM12EM “Mathematics for first year engineers


    Contact Details

    Phone number: +44 (0)121 204 3533
    Room number: MB310M

    External positions

    Visiting Scientist

    2005 → …

    Fingerprint Dive into the research topics where Dmitry Nerukh is active. These topic labels come from the works of this person. Together they form a unique fingerprint.

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    Research Output

    Association of novel monomethine cyanine dyes with bacteriophage MS2: A fluorescence study

    Vus, K., Tarabara, U., Balklava, Z., Nerukh, D., Stich, M., Laguta, A., Vodolazkaya, N., Mchedlov-Petrossyan, N. O., Farafonov, V., Kriklya, N., Gorbenko, G., Trusova, V., Zhytniakivska, O., Kurutos, A., Gadjev, N. & Deligeorgiev, T., 15 Mar 2020, In : Journal of Molecular Liquids. 302, 112569.

    Research output: Contribution to journalArticle

  • Disordered protein-graphene oxide co-assembly and supramolecular biofabrication of functional fluidic devices

    Wu, Y., Okesola, B. O., Xu, J., Korotkin, I., Berardo, A., Corridori, I., di Brocchetti, F. L. P., Kanczler, J., Feng, J., Li, W., Shi, Y., Farafonov, V., Wang, Y., Thompson, R. F., Titirici, M-M., Nerukh, D., Karabasov, S., Oreffo, R. O. C., Carlos Rodriguez-Cabello, J., Vozzi, G. & 4 others, Azevedo, H. S., Pugno, N. M., Wang, W. & Mata, A., 4 Mar 2020, In : Nature Communications. 11, 1, 1182.

    Research output: Contribution to journalArticle

    Open Access
  • In search of an optimal acid-base indicator for examining surfactant micelles: Spectrophotometric studies and molecular dynamics simulations

    Mchedlov-Petrossyan, N. O., Farafonov, V. S., Cheipesh, T. A., Shekhovtsov, S. V., Nerukh, D. A. & Lebed, A. V., 20 Mar 2019, In : Colloids and Surfaces A: Physicochemical and Engineering Aspects. 565, p. 97-107 11 p.

    Research output: Contribution to journalArticle

    Open Access
  • Investigation of an Idealized Virus Capsid Model by the Dynamic Elasticity Apparatus

    Zhuravlova, Z., Nerukh, D., Reut, V. & Vaysfel’d, N., 1 Nov 2019, In : Journal of Mathematical Sciences (United States). 243, 1, p. 111–127 17 p.

    Research output: Contribution to journalArticle

    Open Access
  • Datasets

    Run Input file for MD simulation after 100ps at 200K (9f-3.tpr)

    Nerukh, D. (Creator), Tarasova, E. (Contributor), Farafonov, V. (Contributor), Korotkin, I. (Contributor) & Karabasov, S. (Contributor), Aston Data Explorer, 24 Mar 2016


    Run Input file for MD simulation after 1ns at 300K(15f-3.tpr)

    Nerukh, D. (Creator), Tarasova, E. (Contributor), Farafonov, V. (Contributor), Korotkin, I. (Contributor) & Karabasov, S. (Contributor), Aston Data Explorer, 24 Mar 2016


    Trajectory file of energy minimization of capsid(7f-3.trr)

    Nerukh, D. (Creator), Tarasova, E. (Contributor), Farafonov, V. (Contributor), Korotkin, I. (Contributor) & Karabasov, S. (Contributor), Aston Data Explorer, 24 Mar 2016


    Trajectory file of MD simulation after 100ps at 50K (8f-3_new.xtc)

    Nerukh, D. (Creator), Tarasova, E. (Contributor), Farafonov, V. (Contributor), Korotkin, I. (Contributor) & Karabasov, S. (Contributor), Aston Data Explorer, 24 Mar 2016



    • 1 Participation in conference

    9th Triennial Congress of the World Association of Theoretical and Computational Chemists

    Dmitry Nerukh (Speaker)


    Activity: Participating in or organising an event typesParticipation in conference