Publications
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2004. Molecular Modeling and Simulations of AOT−Water Reverse Micelles in Isooctane:  Structural and Dynamic Properties. J. Phys. Chem. B. 108:19458–19466.
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2006. Molecular modeling and simulation of water near model micelles: diffusion, rotational relaxation and structure at the hydration interface. J. Phys. Chem. B. 110:11504–10.
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2008. Molecular modeling and simulation of conjugated polymer oligomers: ground and excited state chain dynamics of PPV in the gas phase. J. Phys. Chem. B. 112:4983–93.
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1999. A molecular model for RecA-promoted strand exchange via parallel triple-stranded helices. Biophys. J.. 77:1562–76.
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2013. Molecular Mechanism of the Inhibition of EGCG on the Alzheimer A beta(1-42) Dimer. J. Phys. Chem. B. 117:3993–4002.
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2018. Molecular mechanism of the cell membrane pore formation induced by bubble stable cavitation. The Journal of Physical Chemistry B. 123:71–78.
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2018. Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.
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2019. Molecular Graphics: Bridging Structural Biologists and Computer Scientists.. Structure. 27(11):1617-1623.
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2002. Molecular dynamics study of the uranyl extraction by tri-n-butylphosphate (TBP): Demixing of water/''oil''/TBP solutions with a comparison of supercritical CO2 and chloroform. J. Phys. Chem. B. 106:434–441.
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2004. Molecular dynamics study of temperature dehydration of a C12E6 spherical micelle. Langmuir. 20:4311–4.
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2001. Molecular Dynamics Study of Spherical Aggregates of Chain Molecules at Different Degrees of Hydrophilicity in Water Solution. Langmuir. 17:5103–5110.
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2001. Molecular dynamics studies of sequence-directed curvature in bending locus of Trypanosome kinetoplast DNA. J. Biomol. Struct. Dyn.. 18:832–843.
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2010. Molecular dynamics studies of outer membrane proteins : a story of barrels. :225–247.
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2009. Molecular dynamics simulation of cooling: Heat transfer from a photoexcited peptide to the solvent. J. Chem. Phys.. 131
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1991. Molecular dynamics of polymers with fixed internal structure: Choice of models and methods. Russ. J. Phys. Chem.. 65:2548–2552.
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2001. Molecular dynamics of minimal B-DNA. J. Comput. Chem.. 22:457–467.
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2003. A molecular dynamics investigation of mono and dimeric states of the outer membrane enzyme OMPLA. J. Mol. Biol.. 331:177–189.
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2023. Molecular determinants of inhibition of UCP1-mediated respiratory uncoupling.. Nat Commun. 14(1):2594.
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2004. Molecular cloning of a mollusk glucanase. Comp. Biochem. Physiol.. 137:169–178.
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2005. Modular RNA architecture revealed by computational analysis of existing pseudoknots and ribosomal RNAs. Nuc. Acids Res.. 33:1384–1398.
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2009. Models for phosphatidylglycerol lipids put to a structural test. J. Phys. Chem. B. 113:6958–6963.
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2019. Modelling lipid systems in fluid with Lattice Boltzmann Molecular Dynamics simulations and hydrodynamics. Scientific Reports. 9:16450.
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2018. The modelling and enhancement of water hydrodynamics: general discussion.. Faraday Discuss. 209:273-285.
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2022. Modeling the Dynamics of Protein-Protein Interfaces, How and Why? Molecules. 27:1841.