Browse by Aston Author

2017

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.

2016

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.

2014

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),

2012

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.

2011

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 (Unpublished)

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.

2010

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; 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.

2008

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.

2007

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

2006

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.

2004

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.

2003

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.

2002

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.