Molecular Dynamics Studies of Proton Transport in Hydrogenase and Hydrogenase Mimics von Ginovska, B, Raugei, S, Shaw, W J

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Structural aspects of the solvation shell of lysine and acetylated lysine:A Car-Parrinello and classical molecular dynamics investigation von Carnevale, V., Raugei, S.

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On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study von Carnevale, V., Raugei, S., Piana, S., Carloni, P.

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Large-Scale Motions and Electrostatic Properties of Furin and HIV-1 Protease von Carnevale, V, Raugei, S, Micheletti, C, Carloni, P

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The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase von Wongnate, Thanyaporn, Sliwa, Dariusz, Ginovska, Bojana, Smith, Dayle, Wolf, Matthew W., Lehnert, Nicolai, Raugei, Simone, Ragsdale, Stephen W.

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Dynamics of Water Molecules in the Br- Solvation Shell:  An ab Initio Molecular Dynamics Study von Raugei, Simone, Klein, Michael L

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Atomistic insight on structure and dynamics of spinach acyl carrier protein with substrate length von Baer, Marcel D., Shanklin, John, Raugei, Simone

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Techno‐Economic and Life Cycle Analysis for Energy Technologies von Uhlrich, John, Fthenakis, Vasilis, Raugei, Marco

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Regioselectivity mechanism of the Thunbergia alata Δ6-16:0-acyl carrier protein desaturase von Guy, Jodie E, Cai, Yuanheng, Baer, Marcel D, Whittle, Edward, Chai, Jin, Yu, Xiao-Hong, Lindqvist, Ylva, Raugei, Simone, Shanklin, John

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Structure and Function of Vanadium Haloperoxidases von Raugei, Simone, Carloni, Paolo

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An ab initio study of water molecules in the bromide ion solvation shell von Raugei, Simone, Klein, Michael L.

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Editorial: Indicators of Energy Use in Urban Systems von Kordas, Olga, Ulgiati, Sergio

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Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2 von PAGLIAI, Marco, RAUGEI, Simone, CARDINI, Gianni, SCHETTINO, Vincenzo

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The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase von Wongnate, T., Sliwa, D., Ginovska, B., Smith, D., Wolf, M. W., Lehnert, N., Raugei, S., Ragsdale, S. W.

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Relative pK a Values from First-Principles Molecular Dynamics:  The Case of Histidine Deprotonation von Ivanov, Ivaylo, Chen, Bin, Raugei, Simone, Klein, Michael L.

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Mechanistic insights into hydride transfer for catalytic hydrogenation of CO sub(2) with cobalt complexes von Kumar, N, Camaioni, D M, Dupuis, M, Raugei, S, Appel, A M

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Nuclear Quantum Effects and Hydrogen Bonding in Liquids von Raugei, Simone, Klein, Michael L

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Mechanistic insights into hydride transfer for catalytic hydrogenation of CO 2 with cobalt complexes von Kumar, N., Camaioni, D. M., Dupuis, M., Raugei, S., Appel, A. M.

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Solute-Solvent Charge Transfer in Aqueous Solution von Dal Peraro, Matteo, Raugei, Simone, Carloni, Paolo, Klein, Michael L.

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Formamide Hydrolysis Investigated by Multiple-Steering ab Initio Molecular Dynamics von Cascella, Michele, Raugei, Simone, Carloni, Paolo

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