Quantitative Classification of Covalent and Noncovalent H-Bonds von Grabowski, Sławomir J, Sokalski, W. Andrzej, Dyguda, Edyta, Leszczyński, Jerzy

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The international workshop “Modeling & Design of Molecular Materials”, held 16–20 September 2004 in Wrocław von Sokalski, W. Andrzej

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Are Various σ‐Hole Bonds Steered by the Same Mechanisms? von Grabowski, Sławomir J., Sokalski, W. Andrzej

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Bottom-Up Nonempirical Approach To Reducing Search Space in Enzyme Design Guided by Catalytic Fields von Beker, Wiktor, Sokalski, W. Andrzej

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Catalytic Fields as a Tool to Analyze Enzyme Reaction Mechanism Variants and Reaction Steps von Kędzierski, Paweł, Moskal, Martyna, Sokalski, W. Andrzej

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Nonempirical Energetic Analysis of Reactivity and Covalent Inhibition of Fatty Acid Amide Hydrolase von Chudyk, Ewa I, Dyguda-Kazimierowicz, Edyta, Langner, Karol M, Sokalski, W. Andrzej, Lodola, Alessio, Mor, Marco, Sirirak, Jitnapa, Mulholland, Adrian J

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Extreme Catalytic Power of Ketosteroid Isomerase Related to the Reversal of Proton Dislocations in Hydrogen-Bond Network von Kędzierski, Paweł, Zaczkowska, Maria, Sokalski, W. Andrzej

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Alkaline Hydrolysis of Organophosphorus Pesticides: The Dependence of the Reaction Mechanism on the Incoming Group Conformation von Dyguda-Kazimierowicz, Edyta, Roszak, Szczepan, Sokalski, W. Andrzej

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Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling von Lodola, Alessio, Capoferri, Luigi, Rivara, Silvia, Chudyk, Ewa, Sirirak, Jitnapa, Dyguda-Kazimierowicz, Edyta, Andrzej Sokalski, W, Mileni, Mauro, Tarzia, Giorgio, Piomelli, Daniele, Mor, Marco, Mulholland, Adrian J

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Physical Nature of Intermolecular Interactions in [BMIM][PF6] Ionic Liquid von Szefczyk, Borys, Sokalski, W. Andrzej

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Physical nature of interactions in charge-inverted hydrogen bonds von Jabłoński, Mirosław, Sokalski, W. Andrzej

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Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition von Jedwabny, Wiktoria, Panecka-Hofman, Joanna, Dyguda-Kazimierowicz, Edyta, Wade, Rebecca C., Sokalski, W. Andrzej

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Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants von Beker, Wiktor, van der Kamp, Marc W, Mulholland, Adrian J, Sokalski, W. Andrzej

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Predicting substituent effects on activation energy changes by static catalytic fields von Chojnacka, Martyna, Feliks, Mikolaj, Beker, Wiktor, Sokalski, W. Andrzej

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The Nature of Interactions in the Ionic Crystal of 3-Pentenenitrile, 2-Nitro-5-oxo, Ion(−1), Sodium von Gora, Robert W, Sokalski, W. Andrzej, Leszczynski, Jerzy, Pett, Virginia B

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Wide spectrum of H⋯H interactions: van der Waals contacts, dihydrogen bonds and covalency von Grabowski, Sławomir J., Sokalski, W. Andrzej, Leszczynski, Jerzy

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Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model von Giedroyć-Piasecka, Wiktoria, Dyguda-Kazimierowicz, Edyta, Beker, Wiktor, Mor, Marco, Lodola, Alessio, Sokalski, W. Andrzej

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Gas-Phase Mechanisms of Degradation of Hazardous Organophosphorus Compounds: Do They Follow a Common Pattern of Alkaline Hydrolysis Reaction As in Phosphotriesterase? von Dyguda-Kazimierowicz, Edyta, Sokalski, W. Andrzej, Leszczynski, Jerzy

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Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form von Konieczny, Jan K., Sokalski, W. Andrzej

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Physical Nature of Ethidium and Proflavine Interactions with Nucleic Acid Bases in the Intercalation Plane von Langner, Karol M, Kedzierski, Pawel, Sokalski, W. Andrzej, Leszczynski, Jerzy

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