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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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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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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2017. What Can Human-Guided Simulations Bring to RNA Folding? Biophys J. 113(2):302-312.
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1998. Hierarchy of fast motions in protein dynamics. J. Phys. Chem. B. 102:473–479.
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2000. Theoretical studies of the possible origin of intrinsic static bends in double helical DNA. J. Am. Chem. Soc.. 122:12778–12785.
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2013. Comment on ``Length Scale Dependence of DNA Mechanical Properties''. Phys. Rev. Lett.. 111
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2002. Comparative bending dynamics in DNA with and without regularly repeated adenine tracts. Phys. Rev. E. 66:011917.
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1999. Symplectic integration of closed chain rigid body dynamics with internal coordinate equations of motion. J. Chem. Phys.. 111:1407–1414.
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1997. Common molecular dynamics algorithms revisited: Accuracy and optimal time steps of St\H ormer-leapfrog integrators. J. Comput. Phys.. 136:354–365.
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2013. Comment on ’Length scale dependence of DNA mechanical properties’. Phys. Rev. Lett.. 111:179801.
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2009. Kinetic and thermodynamic DNA elasticity at micro- and mesoscopic scales. J. Phys. Chem. B. 113:2077–2089.
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2010. Anharmonic torsional stiffness of DNA revealed under small external torques. Phys. Rev. Lett.. 105:018102.
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2005. Electrostatic polymer condensation and the A/B polymorphism in DNA: Sequence effects. J. Chem. Theory Comput.. 1:325–336.
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1984. Most probable distribution at enzyme depolymerization of polysaccharides. Biopolymers. 23:859–876.
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1998. Accurate DNA dynamics without accurate long range electrostatics. J. Am. Chem. Soc.. 120:10928–10937.
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1983. Kinetics of glucose accumulation during depolimerization of polysaccharides by enzymes with different mechanisms of action. Mol. Biol.. 17:101–111.