Publications
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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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1995. A NEW SPECTROSCOPIC MOLECULAR MECHANICS FORCE-FIELD - PARAMETERS FOR PROTEINS. J. Chem. Phys.. 102:8586–8605.
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2008. Nicotinic receptors, allosteric proteins and medicine. Trends Mol. Med.. 14:93–102.
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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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2010. Non adiabatic simulations of exciton dissociation in poly-p-phenylenevinylene oligomers. J. Phys. Chem. A. 114:7661–7670.
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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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2008. Nonadiabatic vibrational dynamics and spectroscopy of peptides: A quantum-classical description. Chem. Phys.. 347:208–217.
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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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2019. Nonequilibrium atomistic molecular dynamics simulation of tubular nanomotor propelled by bubble propulsion. The Journal of chemical physics. 151:024103.
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2006. Nonequilibrium molecular dynamics simulation of a photoswitchable peptide. Chem. Phys.. 323:36–44.
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2010. Nonequilibrium molecular dynamics simulation of the energy transport through a peptide helix. J. Chem. Phys.. 132
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2003. Nonequilibrium molecular-dynamics study of the vibrational energy relaxation of peptides in water. J. Chem. Phys.. 119:11350–11358.
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2016. Non-equivalent binding sites for Abeta1-40 on PrP determine the oligomerisation pathway. Prion. 10:S40.
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2011. Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength. Phys. Chem. Chem. Phys.. 13:19911.
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2006. Normal mode analysis as a prerequisite for drug design: Application to matrix metalloproteinases inhibitors. Febs Lett.. 580:5130–5136.
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1990. NORMAL-COORDINATE TREATMENT OF A NUCLEIC BASE PAIR MODEL IN ITS CRYSTALLINE STATE - 1-METHYLCYTOSINE-9-ETHYLGUANINE. J. Raman Spectrosc.. 21:215–226.
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2013. Novel approaches to drug design for the treatment of schizophrenia. Expert Opin. Drug Discovery. 8:1285–1296.
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2016. A Novel Bifunctional Alkylphenol Anesthetic Allows Characterization of gamma-Aminobutyric Acid, Type A (GABAA), Receptor Subunit Binding Selectivity in Synaptosomes.. J. Biol. Chem. 291:20473–86.
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2012. A novel Locally Closed Conformation of a Bacterial Pentameric Proton-gated Ion Channel. Nature Structural & Molecular Biology.
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2008. Numerical methods for fluctuation driven interactions between dielectrics. Phys. Rev. E. 77:016705.
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2009. Numerical studies of Lifshitz interactions between dielectrics. Phys. Rev. A. 79:020102(R).
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2010. One-microsecond molecular dynamics simulation of channel gating in a nicotinic receptor homologue. Proc. Natl. Acad. Sci. U.s.a.. 107:6275–6280.
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2007. Opened by a twist: a gating mechanism for the nicotinic acetylcholine receptor. Eur. Biophys. J.. 36:911–918.
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2013. Optical control of an ion channel gate. Proc. Natl. Acad. Sci. U.s.a.. 110:20813–20818.
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2006. Odorant Binding and Conformational Dynamics in the Odorant-binding Protein. J. Biol. Chem.. 281:29929–29937.