Publications
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2015. How osmolytes influence hydrophobic polymer conformations: A unified view from experiment and theory.. Proc. Natl. Acad. Sci. Usa. 112:9270–5.
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2014. Innovative interactive flexible docking method for multi-scale reconstruction elucidates dystrophin molecular assembly. Faraday Discuss.. 169:45–62.
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2022. Building Biological Relevance Into Integrative Modelling of Macromolecular Assemblies. Frontiers in Molecular Biosciences. 9:826136.
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2009. Structural diversity of the soluble trimers of the human amylin(20-29) peptide revealed by molecular dynamics simulations. J. Chem. Phys.. 130:125101.
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2011. Receptor Flexibility in Ligand Docking and Virtual Screening.. In-silico lead discovery.
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2011. Optimizing the design of oligonucleotides for homology directed gene targeting. Plos One. 6:e14795.
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2020. Characterization of β-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study.. Phys Chem Chem Phys. 22(3):1611-1623.
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2005. Following the aggregation of amyloid-forming peptides by computer simulations. J. Chem. Phys.. 122:174904.
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2008. Role of the region 23-28 in A beta fibril formation: Insights from simulations of the monomers and dimers of Alzheimer's peptides A beta 40 and A beta 42. Curr. Alzheimer Res.. 5:244–250.
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2007. Probing amyloid fibril formation of the NFGAIL peptide by computer simulations. J. Chem. Phys.. 126:065101.
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2006. Structures of soluble amyloid oligomers from computer simulations. Proteins: Struct., Funct., Bioinf.. 65:180–191.
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2017. What Can Human-Guided Simulations Bring to RNA Folding? Biophys J. 113(2):302-312.
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1990. Toward a theory of quasi-steady-state enzymatic processes. Mol. Biol.. 24:202–208.
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2008. The electrostatic origin of low-hydration polymorphism in DNA. Chemphyschem in Press. 9:2691–2694.
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2012. Torque transfer coefficient in DNA under torsional stress. Phys. Rev. E. 86:011914.
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2002. DNA dynamics in a water drop without counterions. J. Am. Chem. Soc.. 124:14707–14715.
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2009. Analysis of accordion DNA stretching revealed by the gold cluster ruler. Phys. Rev. E. 80:010901.
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2001. Internal coordinate simulation method. Computational Biochemistry and Biophysics. :115–131.
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2017. Weak nanoscale chaos and anomalous relaxation in DNA. Phys. Rev. E. 95:062417.
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1994. The catalytic mechanism of {$\alpha$}-amylases based upon enzyme crystal structures and model building calculations. Biochem. Biophys. Res. Commun.. 204:297–302.
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1990. A new method for analysing of kinetic graphs in enzymatic catalysis. Mol. Biol.. 24:209–213.
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1988. Model of spatial random movement of depolymerase when interacting with the substrate. Biophysics. 23:417–421.
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2014. DNA flexibility on short length scales probed by atomic force microscopy. Phys. Rev. Lett.. 112:068104.
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1989. A new approach to the modelling of the structure and dynamics of biomacromolecules and their complexes. Doklady. Biophysics. 304:456–460.
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2009. Modeling DNA dynamics under steady deforming forces and torques. J. Chem. Theory Comput.. 5:2149–2157.