Enzyme structure captures four cysteines aligned for disulfide relay von Gat, Yair, Vardi‐Kilshtain, Alexandra, Grossman, Iris, Major, Dan Thomas, Fass, Deborah

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Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii von Guo, Qi, Gakhar, Lokesh, Wickersham, Kyle, Francis, Kevin, Vardi-Kilshtain, Alexandra, Major, Dan T, Cheatum, Christopher M, Kohen, Amnon

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Challenges in computational studies of enzyme structure, function and dynamics von Carvalho, Alexandra T.P., Barrozo, Alexandre, Doron, Dvir, Kilshtain, Alexandra Vardi, Major, Dan Thomas, Kamerlin, Shina Caroline Lynn

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Path-integral calculations of heavy atom kinetic isotope effects in condensed phase reactions using higher-order trotter factorizations von Vardi-Kilshtain, Alexandra, Azuri, Asaf, Major, Dan Thomas

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Multiscale Quantum-Classical Simulations of Enzymes von Doron, Dvir, Weitman, Michal, Vardi-Kilshtain, Alexandra, Azuri, Asaf, Engel, Hamutal, Major, Dan T.

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The empirical valence bond as an effective strategy for computer-aided enzyme design von Vardi-Kilshtain, Alexandra, Roca, Maite, Warshel, Arieh

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Refined structure of bovine carboxypeptidase A at 1.25 Å resolution von Kilshtain-Vardi, Alexandra, Glick, Meir, Greenblatt, Harry M., Goldblum, Amiram, Shoham, Gil

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Mechanism of action of zinc proteinases: A MNDO/d/H study of alternative general-acid general-base catalytic pathways for carboxypeptidase-A von Kilshtain-Vardi, Alexandra, Shoham, Gil, Goldblum, Amiram

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Nuclear quantum effects and kinetic isotope effects in enzyme reactions von Vardi-Kilshtain, Alexandra, Nitoker, Neta, Major, Dan Thomas

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Toward Accurate Screening in Computer-Aided Enzyme Design von Roca, Maite, Vardi-Kilshtain, Alexandra, Warshel, Arieh

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Quantum and Classical Simulations of Orotidine Monophosphate Decarboxylase: Support for a Direct Decarboxylation Mechanism von Vardi-Kilshtain, Alexandra, Doron, Dvir, Major, Dan Thomas

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The role of the Met20 loop in the hydride transfer in Escherichia coli dihydrofolate reductase von Mhashal, Anil R., Vardi-Kilshtain, Alexandra, Kohen, Amnon, Major, Dan Thomas

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Free Energy Simulations of Active-Site Mutants of Dihydrofolate Reductase von Doron, Dvir, Stojković, Vanja, Gakhar, Lokesh, Vardi-Kilshtain, Alexandra, Kohen, Amnon, Major, Dan Thomas

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Hybrid Quantum and Classical Simulations of the Formate Dehydrogenase Catalyzed Hydride Transfer Reaction on an Accurate Semiempirical Potential Energy Surface von Vardi-Kilshtain, Alexandra, Major, Dan Thomas, Kohen, Amnon, Engel, Hamutal, Doron, Dvir

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Adenosine/guanosine-3′,5′-bis-phosphates as biocompatible and selective Zn2+-ion chelators. Characterization and comparison with adenosine/guanosine-5′-di-phosphateElectronic suppl... von Sayer, Alon Haim, Blum, Eliav, Major, Dan Thomas, Vardi-Kilshtain, Alexandra, Levi Hevroni, Bosmat, Fischer, Bilha

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Adenosine/guanosine-3',5'-bis-phosphates as biocompatible and selective Zn2+-ion chelators. Characterization and comparison with adenosine/guanosine-5'-di-phosphate von Sayer, Alon Haim, Blum, Eliav, Major, Dan Thomas, Vardi-Kilshtain, Alexandra, Levi Hevroni, Bosmat, Fischer, Bilha

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Adenosine/guanosine-3′,5′-bis-phosphates as biocompatible and selective Zn 2+ -ion chelators. Characterization and comparison with adenosine/guanosine-5′-di-phosphate von Sayer, Alon Haim, Blum, Eliav, Major, Dan Thomas, Vardi-Kilshtain, Alexandra, Levi Hevroni, Bosmat, Fischer, Bilha

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On the origin of the catalytic power of carboxypeptidase A and other metalloenzymes von Kilshtain, Alexandra Vardi, Warshel, Arieh

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The role of the Met 20 loop in the hydride transfer in Escherichia coli dihydrofolate reductase von Mhashal, Anil R, Vardi-Kilshtain, Alexandra, Kohen, Amnon, Major, Dan Thomas

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Multiscale simulations of protein landscapes: Using coarse-grained models as reference potentials to full explicit models von Messer, Benjamin M., Roca, Maite, Chu, Zhen T., Vicatos, Spyridon, Kilshtain, Alexandra Vardi, Warshel, Arieh

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