Publications
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2019. Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion. The Journal of chemical physics. 151:024103.
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2016. Nonequilibrium all-atom molecular dynamics simulation of the bubble cavitation and application to dissociate amyloid fibrils. J. Chem. Phys.. 145
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2008. Nonadiabatic vibrational dynamics and spectroscopy of peptides: A quantum-classical description. Chem. Phys.. 347:208–217.
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2009. Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes. J. Phys. Chem. A. 113:3427–30.
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2010. Non adiabatic simulations of exciton dissociation in poly-p-phenylenevinylene oligomers. J. Phys. Chem. A. 114:7661–7670.
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1991. NMR and conformational studies of the cyclobutane ring involved in the bicyclo [4.2. 0] octane system of a tetracyclic diterpene structure. Magn. Reson. Chem.. 29:870–877.
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2008. Nicotinic receptors, allosteric proteins and medicine. Trends Mol. Med.. 14:93–102.
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1995. A NEW SPECTROSCOPIC MOLECULAR MECHANICS FORCE-FIELD - PARAMETERS FOR PROTEINS. J. Chem. Phys.. 102:8586–8605.
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1989. New methodology for computer-aided modelling of biomolecular structure and dynamics: 1. Non-cyclic structures. J. Biomol. Struct. Dyn.. 6:815–832.
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1989. New methodology for computer-aided modelling of biomolecular structure and dynamics: 2. Local deformations and cycles. J. Biomol. Struct. Dyn.. 6:833–845.
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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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2002. New insights into the allosteric mechanism of human hemoglobin from molecular dynamics simulations. Biophys. J.. 82:3224–3245.
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2009. New Insight into the interaction between erbin and smad3: a non-classical binding interface for the erbin PDZ domain. Biochem. Biophys. Res. Commun.. 378:360–365.
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2017. New Coarse Variables for the Accurate Determination of Standard Binding Free Energies. J Chem Theory Comput. 13(11):5173-5178.
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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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1987. Nesting: hierarchies of allosteric interactions. Proc. Natl. Acad. Sci. U.s.a.. 84:1891–1895.
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1988. Nested allosteric interaction in tarantula hemocyanin revealed through the binding of oxygen and carbon monoxide. Biochemistry. 27:6901–6908.
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2005. Navigation and analysis of the energy landscape of small proteins using the activation-relaxation technique. Phys. Biol.. 2:S101-S107.
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2003. Nanoscopic liquid bridges exposed to a torsional strain. Physical Review E. 68:066103.
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2015. Nothing to sneeze at: a dynamic and integrative computational model of an influenza A virion. Structure. 23:584–597.
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2005. Normal mode analysis suggests a quaternary twist model for the nicotinic receptor gating mechanism. Biophys. J.. 88:3954–3965.
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2009. An optimized extended DNA kappa B site that enhances plasmid DNA nuclear import and gene expression. J. Gene Med.. 11:401–411.
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2009. Nicotinic receptors: allosteric transitions and therapeutic targets in the nervous system. Nat. Rev. Drug Discov.. 8:733–750.
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2011. Mycoplasma gallisepticum produces a histone-like protein that recognizes base mismatches in DNA. Biochemistry. 50:8692–8702.
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2013. A mutation causes MuSK reduced sensitivity to agrin and congenital myasthenia. Plos One. 8