Search Results - "Maupin, C. Mark"

Anion exchange membranes composed of a poly(2,6-dimethyl-1,4-phenylene oxide) random copolymer functionalized with a bulky phosphonium cation by Liu, Ye, Zhang, Bingzi, Kinsinger, Corey L., Yang, Yuan, Seifert, Soenke, Yan, Yushan, Mark Maupin, C., Liberatore, Matthew W., Herring, Andrew M.

“…A random copolymer, tris(2,4,6-trimethoxyphenyl) phosphonium functionalized poly(2,6-dimethyl-1,4-phenylene oxide) (PPO–TPQP) was cast from three different…”
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ezAlign: A Tool for Converting Coarse-Grained Molecular Dynamics Structures to Atomistic Resolution for Multiscale Modeling by Bennett, W F Drew, Bernardi, Austen, Ozturk, Tugba Nur, Ingólfsson, Helgi I, Fox, Stephen J, Sun, Delin, Maupin, C Mark

“…Soft condensed matter is challenging to study due to the vast time and length scales that are necessary to accurately represent complex systems and capture…”
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Application of the SCC-DFTB Method to Hydroxide Water Clusters and Aqueous Hydroxide Solutions by Choi, Tae Hoon, Liang, Ruibin, Maupin, C. Mark, Voth, Gregory A

“…The self-consistent charge density functional tight binding (SCC-DFTB) method has been applied to hydroxide water clusters and a hydroxide ion in bulk water…”
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Electronic Structure and Spectroscopic Analysis of 1‑Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide Ion Pair by Vyas, Shubham, Dreyer, Christopher, Slingsby, Jason, Bicknase, David, Porter, Jason M, Maupin, C. Mark

“…Electronic and structural properties of the room temperature ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulonyl)imide are studied using…”
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The Self-Consistent Charge Density Functional Tight Binding Method Applied to Liquid Water and the Hydrated Excess Proton: Benchmark Simulations by Maupin, C. Mark, Aradi, Bálint, Voth, Gregory A

“…The self-consistent charge density functional tight binding (SCC-DFTB) method is a relatively new approximate electronic structure method that is increasingly…”
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Elucidating the conformational energetics of glucose and cellobiose in ionic liquids by Bharadwaj, Vivek S, Schutt, Timothy C, Ashurst, Timothy C, Maupin, C Mark

“…A major challenge for the utilization of lignocellulosic feedstocks for liquid fuels and other value added chemicals has been the recalcitrant nature of…”
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Bacterial Membranes Are More Perturbed by the Asymmetric Versus Symmetric Loading of Amphiphilic Molecules by Drew Bennett, W F, Fox, Stephen J, Sun, Delin, Maupin, C Mark

“…Characterizing the biophysical properties of bacterial membranes is critical for understanding the protective nature of the microbial envelope, interaction of…”
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Defining Condensed Phase Reactive Force Fields from ab Initio Molecular Dynamics Simulations: The Case of the Hydrated Excess Proton by Knight, Chris, Maupin, C. Mark, Izvekov, Sergei, Voth, Gregory A

“…In this report, a general methodology is presented for the parametrization of a reactive force field using data from a condensed phase ab initio molecular…”
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Preferred Orientations of His64 in Human Carbonic Anhydrase II by Maupin, C. Mark, Voth, Gregory A

“…Histidine at position 64 (His64) in human carbonic anhydrase II (HCA II) is believed to be the proton acceptor in the hydration direction and the proton donor…”
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Structural insight into activity enhancement and inhibition of H64A carbonic anhydrase II by imidazoles by Aggarwal, Mayank, Kondeti, Bhargav, Tu, Chingkuang, Maupin, C Mark, Silverman, David N, McKenna, Robert

“…Human carbonic anhydrases (CAs) are zinc metalloenzymes that catalyze the hydration and dehydration of CO2 and HCO3 (-), respectively. The reaction follows a…”
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A Novel Optical Diagnostic for In Situ Measurements of Lithium Polysulfides in Battery Electrolytes by Saqib, Najmus, Silva, Cody J., Maupin, C. Mark, Porter, Jason M.

“…An optical diagnostic technique to determine the order and concentration of lithium polysulfides in lithium–sulfur (Li–S) battery electrolytes has been…”
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Elucidation of the Proton Transport Mechanism in Human Carbonic Anhydrase II by Maupin, C. Mark, McKenna, Robert, Silverman, David N, Voth, Gregory A

“…Human carbonic anhydrase II (HCA II) is one of the fastest known enzymes, which utilizes a rate-limiting proton transport (PT) step in its enzymatic reaction…”
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Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II by Taraphder, Srabani, Maupin, C. Mark, Swanson, Jessica M. J, Voth, Gregory A

“…The role of protein dynamics in enzyme catalysis is one of the most highly debated topics in enzymology. The main controversy centers around what may be…”
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Proton Solvation and Transport in Aqueous and Biomolecular Systems:  Insights from Computer Simulations by Swanson, Jessica M. J, Maupin, C. Mark, Chen, Hanning, Petersen, Matt K, Xu, Jiancong, Wu, Yujie, Voth, Gregory A

“…The excess proton in aqueous media plays a pivotal role in many fundamental chemical (e.g., acid−base chemistry) and biological (e.g., bioenergetics and enzyme…”
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Impact of Water-Dilution on the Solvation Properties of the Ionic Liquid 1‑Methyltriethoxy-3-ethylimidazolium Acetate for Model Biomass Molecules by Schutt, Timothy C, Hegde, Govind A, Bharadwaj, Vivek S, Johns, Adam J, Maupin, C. Mark

“…Many studies have suggested that the processing of lignocellulosic biomass could provide a renewable feedstock to supplant much of the current demand on…”
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Identifying the Enzymatic Mode of Action for Cellulase Enzymes by Means of Docking Calculations and a Machine Learning Algorithm by V. Sambasivarao, Somisetti, M. Granum, David, Wang, Hua, Mark Maupin, C.

“…Docking calculations have been conducted on 36 cellulase enzymes and the results were evaluated by a machine learning algorithm to determine the nature of the…”
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Insights into the Glycyl Radical Enzyme Active Site of Benzylsuccinate Synthase: A Computational Study by Bharadwaj, Vivek S, Dean, Anthony M, Maupin, C. Mark

“…The fumarate addition reaction, catalyzed by the enzyme benzylsuccinate synthase (BSS), is considered to be one of the most intriguing and energetically…”
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Quantum-Mechanical Study of the Reaction Mechanism for 2π–2π Cycloaddition of Fluorinated Methylene Groups by Motz, Andrew R, Herring, Andrew M, Vyas, Shubham, Maupin, C. Mark

“…Perfluorocyclobutyl polymers are thermally and chemically stable, may be produced without a catalyst via thermal 2π–2π cycloaddition, and can form block…”
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Chemical Rescue of Enzymes: Proton Transfer in Mutants of Human Carbonic Anhydrase II by Maupin, C. Mark, Castillo, Norberto, Taraphder, Srabani, Tu, Chingkuang, McKenna, Robert, Silverman, David N, Voth, Gregory A

“…In human carbonic anhydrase II (HCA II), the mutation of position 64 from histidine to alanine (H64A) disrupts the rate limiting proton transfer (PT) event,…”
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Solvation Dynamics of HEHEHP Ligand at the Liquid–Liquid Interface by Ta, An T, Hegde, Govind A, Etz, Brian D, Baldwin, Anna G, Yang, Yuan, Shafer, Jenifer C, Jensen, Mark P, Maupin, C. Mark, Vyas, Shubham

“…Actinide–lanthanide separation (ALSEP) has been a topic of interest in recent years as it has been shown to selectively extract problematic metals from spent…”
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