Search Results - "Vaissier Welborn, Valerie"

Computational Design of Synthetic Enzymes by Vaissier Welborn, Valerie, Head-Gordon, Teresa

“…We review the standard model for de novo computational design of enzymes, which primarily focuses on the development of an active-site geometry, composed of…”
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Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase by Welborn, Valerie Vaissier, Head-Gordon, Teresa

“…We report the effect of conformational dynamics on the fluctuations of electric fields in the active site of the enzyme ketosteroid isomerase (KSI). While KSI…”
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Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces by Li, Wan-Lu, Lininger, Christianna N, Chen, Kaixuan, Vaissier Welborn, Valerie, Rossomme, Elliot, Bell, Alexis T, Head-Gordon, Martin, Head-Gordon, Teresa

“…This work considers the evaluation of density functional theory (DFT) when comparing against experimental observations of CO binding trends on the strong…”
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Enamel synthesis explained by Welborn, Valerie Vaissier

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Electrostatics Generated by a Supramolecular Capsule Stabilizes the Transition State for Carbon–Carbon Reductive Elimination from Gold(III) Complex by Vaissier Welborn, Valerie, Head-Gordon, Teresa

“…Tetrahedral assemblies of stoichiometry M4L6 have been proven to catalyze a range of chemical reactions including the carbon–carbon reductive elimination…”
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Tuning the Catalytic Activity of Synthetic Enzyme KE15 with DNA by Zheng, Yi, Vaissier Welborn, Valerie

“…Efficiency improvement of synthetic enzymes through scaffold modifications suffers from limitations in terms of effectiveness, cost, and potential devastating…”
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Structural Dynamics Support Electrostatic Interactions in the Active Site of Adenylate Kinase by Lawal, Monsurat Motunrayo, Vaissier Welborn, Valerie

“…Electrostatic preorganization as well as structural and dynamic heterogeneity are often used to rationalize the remarkable catalytic efficiency of enzymes…”
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Polymer Tacticity Effects in Polymer–Lanthanide Chelation Thermodynamics by Archer, William R., Chen, Taoyi, Vaissier Welborn, Valerie, Schulz, Michael D.

“…Metal-chelating polymers are critical components in numerous applications. However, despite the known influence of polymer tacticity on both bulk and solution…”
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Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold by Welborn, Valerie Vaissier, Li, Wan-Lu, Head-Gordon, Teresa

“…Supramolecular assemblies have gained tremendous attention due to their ability to catalyze reactions with the efficiencies of natural enzymes. Using ab initio…”
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Characterizing Ion-Polymer Interactions in Aqueous Environment with Electric Fields by Vaissier Welborn, Valerie, Archer, William R., Schulz, Michael D.

“…Polymers make the basis of highly tunable materials that could be designed and optimized for metal recovery from aqueous environments. While experimental…”
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Kinetics of Calcite Nucleation onto Sulfated Chitosan Derivatives and Implications for Water–Polysaccharide Interactions during Crystallization of Sparingly Soluble Salts by Knight, Brenna M., Mondal, Ronnie, Han, Nizhou, Pietra, Nicholas F., Hall, Brady A., Edgar, Kevin J., Vaissier Welborn, Valerie, Madsen, Louis A., De Yoreo, James J., Dove, Patricia M.

“…Anionic macromolecules are found at sites of CaCO3 biomineralization in diverse organisms, but their roles in crystallization are not well-understood. We…”
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Investigation of External Quantum Efficiency Roll-Off in OLEDs Using the Mean-Field Steady-State Kinetic Model by McIsaac, Alexandra R, Vaissier Welborn, Valerie, Einzinger, Markus, Geva, Nadav, Weir, Hayley, Baldo, Marc A, Van Voorhis, Troy

“…Organic light-emitting diodes (OLEDs) are promising candidates for solid-state lighting but suffer from decreased efficiency at the high current density…”
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Understanding Cysteine Reactivity in Protein Environments with Electric Fields by Vaissier Welborn, Valerie

“…The role cysteine residues play in proteins is mediated by their protonation state, whereby the thiolate form of the side chain is highly reactive while the…”
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Characterizing Ion-Polymer Interactions in Aqueous Environment with Electric Fields by Vaissier Welborn, Valerie, Archer, William R., Schulz, Michael D.

“…Not provided…”
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Computational optimization of electric fields for better catalysis design by Welborn, Valerie Vaissier, Ruiz Pestana, Luis, Head-Gordon, Teresa

“…Although the ubiquitous role that long-ranged electric fields play in catalysis has been recognized, it is seldom used as a primary design parameter in the…”
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Computational Design of Synthetic Enzymes by Vaissier Welborn, Valerie, Head-Gordon, Teresa

“…We review the standard model for de novo computational design of enzymes, which primarily focuses on the development of an active-site geometry, composed of…”
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Non-radiative deactivation of cytosine derivatives at elevated temperature by Welborn, Valerie Vaissier, Van Voorhis, Troy

“…In this work, we simulate the non-radiative deactivation process of three cytosine derivatives with known S0/S1 conical intersections (cytosine,…”
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Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold by Welborn, Valerie Vaissier, Li, Wan-Lu, Head-Gordon, Teresa

“…Abstract Supramolecular assemblies have gained tremendous attention due to their ability to catalyze reactions with the efficiencies of natural enzymes. Using…”
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Organocatalytic Trans Semireduction of Primary and Secondary Propiolamides: Substrate Scope and Mechanistic Studies by Grams, R. Justin, Lawal, Monsurat M., Szwetkowski, Connor, Foster, Daniel, Rosenblum, Carol Ann, Slebodnick, Carla, Welborn, Valerie Vaissier, Santos, Webster L.

“…We report a chemoselective, phosphine‐catalyzed semireduction of primary and secondary propiolamides. In the presence of stoichiometric pinacolborane and…”
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Publisher Correction: Computational optimization of electric fields for better catalysis design by Welborn, Valerie Vaissier, Pestana, Luis Ruiz, Head-Gordon, Teresa

“…In the version of this Perspective originally published, there were errors in equation (1) and the sentence immediately following it, as well as in Fig. 1; the…”
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