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Journal of Computer-Aided Molecular Design, Vol. 18, Iss. 2, 2004-02 ,pp. : 135-143

Springer Publishing Company

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Protonation-induced stereoisomerism in nicotine: Conformational studies using classical (AMBER) and ab initio (Car–Parrinello) molecular dynamics

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Journal of Computer-Aided Molecular Design, Vol. 19, Iss. 1, 2005-01 ,pp. : 1-15

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Ab-initio studies of pressure induced phase transitions in BaO

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Two-level parallelization of Ehrenfest force calculations in ab initio molecular dynamics simulation

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Flexibility of a biotinylated ligand in artificial metalloenzymes based on streptavidin—an insight from molecular dynamics simulations with classical and ab initio force fields

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