Computational Chemistry
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- 2005
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On the charge regulation of proteins
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- Contribution to journal › Article
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NMR structure determination of proteins supplemented by quantum chemical calculations: Detailed structure of the Ca2+ sites in the EGF34 fragment of protein S
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- Contribution to journal › Article
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Theoretical study of structure of catalytic copper site in nitrite reductase
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- Contribution to journal › Article
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Accurate QM/MM free energy calculations of enzyme reactions: Methylation by catechol O-methyltransferase
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- Contribution to journal › Article
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Enhanced protein adsorption due to charge regulation
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- Contribution to journal › Article
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A combined quantum and molecular mechanical study of the O-2 reductive cleavage in the catalytic cycle of multicopper oxidases
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- Contribution to journal › Article
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Computation of conical intersections by using perturbation techniques
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- Contribution to journal › Article
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Comparison of chemical properties of iron, cobalt, and nickel porphyrins, corrins, and hydrocorphins
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- Contribution to journal › Article
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Quantum chemical calculations show that the uranium molecule U-2 has a quintuple bond
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- Contribution to journal › Article
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Prewetting and layering in athermal polymer solutions
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- Contribution to journal › Article