Toward Identification of the Reaction Coordinate Directly from the Transition State Ensemble Using the Kernel PCA Method von Antoniou, Dimitri, Schwartz, Steven D

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Internal Enzyme Motions as a Source of Catalytic Activity:  Rate-Promoting Vibrations and Hydrogen Tunneling von Antoniou, Dimitri, Schwartz, Steven D

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Approximate inclusion of quantum effects in transition path sampling von Antoniou, Dimitri, Schwartz, Steven D.

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Electric Fields and Fast Protein Dynamics in Enzymes von Zoi, Ioanna, Antoniou, Dimitri, Schwartz, Steven D

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Atomistic description of the relationship between protein dynamics and catalysis with transition path sampling von Antoniou, Dimitri, Zoi, Ioanna, Schwartz, Steven D

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Role of Protein Motions in Catalysis by Formate Dehydrogenase von Antoniou, Dimitri, Schwartz, Steven D

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Transition Path Sampling Based Free Energy Calculations of Evolution’s Effect on Rates in β‑Lactamase: The Contributions of Rapid Protein Dynamics to Rate von Frost, Clara F., Antoniou, Dimitri, Schwartz, Steven D.

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Method for Identifying Common Features in Reactive Trajectories of a Transition Path Sampling Ensemble von Antoniou, Dimitri, Schwartz, Steven D.

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Optimization of the Turnover in Artificial Enzymes via Directed Evolution Results in the Coupling of Protein Dynamics to Chemistry von Schafer, Joseph W, Zoi, Ioanna, Antoniou, Dimitri, Schwartz, Steven D

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The Evolution of the Acylation Mechanism in β‑Lactamase and Rapid Protein Dynamics von Frost, Clara F., Antoniou, Dimitri, Schwartz, Steven D.

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Large Kinetic Isotope Effects in Enzymatic Proton Transfer and the Role of Substrate Oscillations von Antoniou, Dimitri, Schwartz, Steven D.

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Connecting Conformational Motions to Rapid Dynamics in Human Purine Nucleoside Phosphorylase von Frost, Clara F., Balasubramani, Sree Ganesh, Antoniou, Dimitri, Schwartz, Steven D.

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The Role of Rapid Protein Dynamics in Artificial Enzyme Design von Schafer, Joseph, Zoi, Ioanna, Antoniou, Dimitri, Schwartz, Steven D.

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Incorporating Fast Protein Dynamics into Enzyme Design: A Proposed Mutant Aromatic Amine Dehydrogenase von Zoi, Ioanna, Antoniou, Dimitri, Schwartz, Steven D

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Hydride Transfer in DHFR by Transition Path Sampling, Kinetic Isotope Effects, and Heavy Enzyme Studies von Wang, Zhen, Antoniou, Dimitri, Schwartz, Steven D, Schramm, Vern L

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Transition path sampling study of classical rate-promoting vibrations von Antoniou, Dimitri, Abolfath, Mohammad Ramin, Schwartz, Steven D

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Protein Dynamics and Enzymatic Chemical Barrier Passage von Antoniou, Dimitri, Schwartz, Steven D

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Inverse heavy enzyme isotope effects in methylthioadenosine nucleosidases von Brown, Morais, Zoi, Ioanna, Antoniou, Dimitri, Namanja-Magliano, Hilda A., Schwartz, Steven D., Schramm, Vern L.

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Phase Space Bottlenecks in Enzymatic Reactions von Antoniou, Dimitri, Schwartz, Steven D.

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A molecular dynamics quantum Kramers study of proton transfer in solution von Antoniou, Dimitri, Schwartz, Steven D.

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