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Number of items: 34.

Article

Tarasova, Elvira; Korotkin, Ivan; Farafonov, Volodymyr; Karabasov, Sergey and Nerukh, Dmitry (2017). Complete virus capsid at all-atom resolution:simulations using molecular dynamics and hybrid molecular dynamics/hydrodynamics methods reveal semipermeable membrane function. Journal of Molecular Liquids, in pre ,

Tarasova, Elvira; Farafonov, Vladimir; Khayat, Reza; Okimoto, Noriaki; Komatsu, Teruhisa; Taiji, Makoto and Nerukh, Dmitry (2017). All-atom molecular dynamics simulations of entire virus capsid reveal the role of ion distribution in capsid’s stability. Journal of Physical Chemistry Letters, 8 (4), pp. 779-784.

Korotkin, Ivan; Nerukh, Dmitry; Tarasova, Elvira; Farafonov, Vladimir and Karabasov, Sergey (2016). Two-phase flow analogy as an effective boundary condition for modelling liquids at atomistic resolution. Journal of Computational Science, 17 (part 2), pp. 446-456.

Karabasov, Sergey; Nerukh, Dmitry; Hoekstra, Alfons; Chopard, Bastien and Coveney, Peter V. (2014). Multiscale modelling:approaches and challenges. Philosophical Transactions A, 372 (2021),

Markesteijn, Anton; Karabasov, Sergey; Scukins, Arturs; Nerukh, Dmitry; Glotov, Vyacheslav and Goloviznin, Vasily (2014). Concurrent multiscale modelling of atomistic and hydrodynamic processes in liquids. Philosophical Transactions A, 372 (2021),

Bardik, Vitaliy; Gotsulskii, Vladimir; Pavlov, Evgen; Malomuzh, Nikolai; Nerukh, Dmitry; Yanchuk, Igor and Lavoryk, Serhiy (2012). Light scattering study of human serum albumin in pre-denaturation:relation to dynamic transition in water at 42°C. Journal of Molecular Liquids, 176 , pp. 60-64.

Ryabov, Vladimir and Nerukh, Dmitry (2011). Computational mechanics of molecular systems:quantifying high-dimensional dynamics by distribution of Poincaré recurrence times. Chaos, 21 (3),

Nerukh, Dmitry and Ryabov, Vladimir (2011). Quantifying long time memory in phase space trajectories of molecular liquids. Journal of Molecular Liquids, 159 (1), pp. 99-104.

Fedorov, Maxim V.; Goodman, Jonathan M.; Nerukh, Dmitry and Schumm, Stephan (2011). Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis. Physical Chemistry Chemical Physics, 13 (6), pp. 2294-2299.

Nerukh, Dmitry; Jensen, Christian H. and Glen, Robert C. (2010). Identifying and correcting non-Markov states in peptide conformational dynamics. Journal of Chemical Physics, 132 (8), 084104.

Buts, V.A.; Nerukh, A.G.; Ruzhytska, N.N. and Nerukh, Dmitry (2008). Wave chaotic behaviour generated by linear systems. Optical and Quantum Electronics, 40 (8), pp. 587-601.

Luzanov, A.V. and Nerukh, Dmitry (2007). Simple one-electron invariants of molecular chirality. Journal of Mathematical Chemistry, 41 (4), pp. 417-435.

Nerukh, Dmitry; Karvounis, George and Glen, Robert C. (2004). Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems. Complexity, 10 (2), pp. 40-46.

Nerukh, Dmitry and Griffiths, Trevor R. (2004). Real and imaginary parts of the vibrational relaxation of acetonitrile in its electrolyte solutions:new results for the dynamics of solvent molecules. Journal of Molecular Liquids, 109 (2), pp. 83-97.

Ruzhytska, Natalia N.; Nerukh, Alexander G. and Nerukh, Dmitry (2003). Accurate modelling of pulse transformation by adjustable-in-time medium parameters. Optical and Quantum Electronics, 35 (4-5), pp. 347-364.

Nerukh, Dmitry; Karvounis, George and Glen, Robert C. (2002). Complexity of classical dynamics of molecular systems. I. Methodology. Journal of Chemical Physics, 117 (21), pp. 9611-9617.

Nerukh, Dmitry and Taiji, Makoto 21-residue peptide's dynamics at and between elementary structural transitions. Journal of Molecular Liquids, 147 (1-2), pp. 124-127.

Nerukh, Dmitry; Ryabov, Vladimir and Glen, Robert C. Complex temporal patterns in molecular dynamics:a direct measure of the phase-space exploration by the trajectory at macroscopic time scales. Physical Review E, 77 (3),

Nerukh, Dmitry; Karvounis, George and Glen, Robert C. Complexity of classical dynamics of molecular systems. II. Finite statistical complexity of a water-Na+ system. Journal of Chemical Physics, 117 (21), pp. 9618-9622.

Jensen, Christian H.; Nerukh, Dmitry and Glen, Robert C. Controlling protein molecular dynamics:how to accelerate folding while preserving the native state. Journal of Chemical Physics, 129 (22),

Ruzhytska, Svitlana; Jacobi, Martin N.; Jensen, Christian H. and Nerukh, Dmitry Identification of metastable states in peptide's dynamics. Journal of Chemical Physics, 133 (16), p. 164102.

Nerukh, Dmitry; Okimoto, Noriaki; Suenaga, Atsushi and Taiji, Makoto Ligand diffusion on protein surface observed in molecular dynamics simulation. Journal of Physical Chemistry Letters, 3 (23), 3476–3479.

Scukins, Arturs; Bardik, Vitaliy; Pavlov, Evgen and Nerukh, Dmitry Molecular Dynamics implementation of BN2D or 'Mercedes Benz' water model. Computer Physics Communications, 190 , pp. 129-138.

Nerukh, Dmitry; Ryabov, Vladimir and Taiji, Makoto Molecular phase space transport in water:non-stationary random walk model. Physica A, 388 (22), pp. 4719-4726.

Nerukh, Dmitry Non-Markov state model of peptide dynamics. Journal of Molecular Liquids, 176 , pp. 65-70.

Jensen, Christian H.; Nerukh, Dmitry and Glen, Robert C. Sensitivity of peptide conformational dynamics on clustering of a classical molecular dynamics trajectory. Journal of Chemical Physics, 128 (11),

Pavlov, Evgen; Taiji, Makoto; Scukins, Arturs; Markesteijn, Anton; Karabasov, Sergey and Nerukh, Dmitry Visualising and controlling the flow in biomolecular systems at and between multiple scales:from atoms to hydrodynamics at different locations in time and space. Faraday Discussions, 169 , pp. 285-302.

Karvounis, George; Nerukh, Dmitry and Glen, Robert C. Water network dynamics at the critical moment of a peptide's ß-turn formation:a molecular dynamics study. Journal of Chemical Physics, 121 (10), pp. 4925-4935.

Nerukh, Dmitry and Karabasov, Sergey Water-peptide dynamics during conformational transitions. Journal of Physical Chemistry Letters, 4 (5), pp. 815-819.

Korotkin, Ivan; Karabasov, Sergey; Nerukh, Dmitry; Markesteijn, Anton; Scukins, Arturs; Farafonov, Vladimir and Pavlov, Evgen A hybrid molecular dynamics/fluctuating hydrodynamics method for modelling liquids at multiple scales in space and time. Journal of Chemical Physics, 143 (1),

Book Section

Nerukh, Dmitry and Ryabov, Vladimir (2010). Computational mechanics of molecular systems. IN: Computational mechanics research trends. Berger, Hans P. (ed.) Computer Science, Technology and Applications . Nova science.

Nerukh, Dmitry; Karvounis, George and Glen, Robert C. (2006). Dynamic complexity of chaotic transitions in high-dimensional classical dynamics:Leu-Enkephalin folding. IN: Computational life sciences II. Berthold, Michael R.; Glen, Robert C. and Fischer, Ingrid (eds) Lecture notes in computer science . Berlin (DE): Springer.

Nerukh, Dmitry Why are MD simulated protein folding times wrong? IN: Advances in Computational Biology. Arabnia, Hamid R. (ed.) Advances in Experimental Medicine and Biology, Part 3 . Springer.

Other

Nerukh, Alexander G.; Zolotariov, Denis A. and Nerukh, Dmitry (2011). Bifurcating trajectory of non-diffractive electromagnetic airy pulse. UNSPECIFIED. (Unpublished)

This list was generated on Tue Apr 10 01:05:41 2018 BST.