Article
Biochemistry & Molecular Biology
Anastasya Boyarski, Noam Shlush, Shiraz Paz, Jerry Eichler, Lital Alfonta
Summary: In this study, four different enzymatic constructs of L-lactate dehydrogenase were compared and the fusion enzyme containing two cytochromes showed superior catalytic and electrochemical properties. This fusion enzyme exhibited higher activity, lower redox potential, wider dynamic range, and higher product inhibition concentration than the native enzyme. Additionally, it displayed measurable lactate-dependent oxygen reduction.
BIOELECTROCHEMISTRY
(2023)
Article
Electrochemistry
Xiaomei Yan, Su Ma, Jing Tang, David Tanner, Jens Ulstrup, Xinxin Xiao, Jingdong Zhang
Summary: This study systematically investigates the direct electrochemical electron transfer of the membrane-bound redox enzyme fructose dehydrogenase on Au and nanoporous gold electrodes. It reveals the optimal activity performance under different thiol self-assembled monolayers and offers mechanistic insights into the process.
ELECTROCHIMICA ACTA
(2021)
Review
Food Science & Technology
Yunjun Liu, Yixiang Liu
Summary: This review explores the use of lipid-biomacromolecular compounds as carriers for carotenoid delivery. It discusses the material selection and preparation methods for biomacromolecular compounds and highlights the impact of these compounds on the solubility, stability, and bioavailability of carotenoids. The study also discusses the challenges and future trends of using lipid-biomacromolecular compounds as carotenoid delivery carriers.
CRITICAL REVIEWS IN FOOD SCIENCE AND NUTRITION
(2022)
Article
Chemistry, Physical
Federico Zahariev, Peng Xu, Bryce M. Westheimer, Simon Webb, Jorge Galvez Vallejo, Ananta Tiwari, Vaibhav Sundriyal, Masha Sosonkina, Jun Shen, George Schoendorff, Megan Schlinsog, Tosaporn Sattasathuchana, Klaus Ruedenberg, Luke B. Roskop, Alistair P. Rendell, David Poole, Piotr Piecuch, Buu Q. Pham, Vladimir Mironov, Joani Mato, Sam Leonard, Sarom S. Leang, Joe Ivanic, Jackson Hayes, Taylor Harville, Karthik Gururangan, Emilie Guidez, Igor S. Gerasimov, Christian Friedl, Katherine N. Ferreras, George Elliott, Dipayan Datta, Daniel Del Angel Cruz, Laura Carrington, Colleen Bertoni, Giuseppe M. J. Barca, Melisa Alkan, Mark S. Gordon
Summary: Over the past five years, GAMESS has focused on developing new high-performance codes that can effectively and efficiently utilize advanced computer architectures. Efforts have been made to reduce the scaling of well-correlated methods and optimize the use of graphical processing units and accelerators. The addition of quasi-atomic orbital analysis provides an unbiased approach to understanding covalent bonds in complex wave functions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Biotechnology & Applied Microbiology
Gianna Panasia, Steffen L. Drees, Susanne Fetzner, Bodo Philipp
Summary: A novel long-chain alcohol oxidation pathway in Pseudomonas aeruginosa involving the Lao complex was discovered, showcasing specific activity and properties. Understanding this pathway could be crucial for combating Pseudomonas aeruginosa infections.
APPLIED AND ENVIRONMENTAL MICROBIOLOGY
(2021)
Article
Chemistry, Physical
Yang Guo, Kantharuban Sivalingam, Frank Neese
Summary: The study compares the performance of CU, PS, and EPS approximations for the fourth-order density matrices, discussing NEVPT2, contraction schemes, approximations to density matrices, and the intruder state problem. The EPS approximation can reproduce accurate results without any intruder states, while the PS approximation with conservative cutoffs produces stable results. CU approximation may lead to significant computational savings, but often results in intruder states, highlighting the importance of eigenspectra analysis in evaluating the accuracy of density matrix approximations.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
David Mester, Mihaly Kallay
Summary: This study extends the reduced-cost scheme based on the frozen virtual natural orbital and natural auxiliary function approaches to core excitations. The efficiency of the approximation is evaluated for the second-order algebraic-diagrammatic construction (ADC(2)) method using the core-valence separation (CVS) and density fitting approaches. The results demonstrate significant computational savings with a moderate error, making the approach feasible for larger systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Ilia M. Mazin, Alexander Yu Sokolov
Summary: This study presents a new implementation and benchmark of approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/vis spectra of strongly correlated molecular systems. The results demonstrate that the proposed MR-ADC methods outperform third-order single-reference ADC approximation for weakly correlated electronic states and are competitive with equation-of-motion coupled cluster theory results. For states with multireference character, the performance of the MR-ADC methods is similar to that of N-electron valence perturbation theory.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Review
Microbiology
Ville R. I. Kaila, Marten Wikstrom
Summary: The article provides an overview of the structure, function, and bioenergetic principles of modular bacterial respiratory chains, as well as their differences from eukaryotic counterparts. Furthermore, it discusses bacterial supercomplexes, which play central roles in energy transduction in several bacteria and may offer potential avenues for disease treatment.
NATURE REVIEWS MICROBIOLOGY
(2021)
Article
Chemistry, Physical
David Mester, Mihaly Kallay
Summary: This paper combines second-order algebraic-diagrammatic construction with range-separation techniques to propose a new double-hybrid method. Through testing, it is found that range separation for correlation contributions is highly effective for both the ADC(2)-based DH approaches and the genuine DH approaches.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Ilia M. Mazin, Alexander Yu. Sokolov
Summary: We report the development and benchmark of MR-ADC for the simulations of core-excited states and XAS. The implementation incorporates core-valence separation, providing efficient access to high-energy excited states. Benchmark results indicate the accuracy of MR-ADC is similar to that of single-reference ADC theory. MR-ADC methods are promising for the XAS simulations of multireference systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
M. A. Ambroise, F. Sacchetta, D. Graf, C. Ochsenfeld, A. Dreuw
Summary: A novel local approach is proposed for the quantum-chemical computation of excited states by extending the atomic-orbital formulation to the second-order algebraic diagrammatic construction scheme using Laplace transform. The CDD-DF-SOS-ADC(2) method achieves substantial reduction in computational effort by exploiting the sparsity of two-electron repulsion integrals, atomic ground-state density matrix, and atomic transition density matrix. It is shown that asymptotically linear scaling can be achieved for linear carboxylic acids, and sub-cubic scaling can be achieved for electron-dense systems with sparse transition density. The memory footprint and accuracy of the method are also explored.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Carlos E. de Moura, Alexander Yu Sokolov
Summary: We present a new theoretical approach for simulating X-ray photoelectron spectra of strongly correlated molecular systems, which combines multireference algebraic diagrammatic construction theory with a core-valence separation technique. The results demonstrate that this approach is more accurate and reliable for systems with a multireference character and has a low computational cost.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Biochemical Research Methods
Rabeay Y. A. Hassan, Ulla Wollenberger
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2016)
Article
Biochemistry & Molecular Biology
Piyanut Pinyou, Adrian Ruff, Sascha Poeller, Sabine Alsaoub, Silke Leimkuehler, Ulla Wollenberger, Wolfgang Schuhmann
BIOELECTROCHEMISTRY
(2016)
Article
Chemistry, Analytical
Pawasuth Saengdee, Chamras Promptmas, Ting Zeng, Silke Leimkuehler, Ulla Wollenberger
Article
Electrochemistry
Bettina Neumann, Patrycja Kielb, Lina Rustam, Anna Fischer, Inez M. Weidinger, Ulla Wollenberger
Article
Chemistry, Physical
Bettina Neumann, Robert Goetz, Pierre Wrzolek, Frieder W. Scheller, Inez M. Weidinger, Matthias Schwalbe, Ulla Wollenberger
Article
Electrochemistry
Biljana Mitrova, Armel F. T. Waffo, Paul Kaufmann, Chantal Iobbi-Nivol, Silke Leimkuehler, Ulla Wollenberger
Article
Chemistry, Physical
Jing Tang, Rebecka Maria Larsen Werchmeister, Loredana Preda, Wei Huang, Zhiyong Zheng, Silke Leimkuehler, Ulla Wollenberger, Xinxin Xiao, Christian Engelbrekt, Jens Ulstrup, Jingdong Zhang
Article
Polymer Science
Goksu Ozcelikay, Sevinc Kurbanoglu, Xiaorong Zhang, Cagla Kosak Soz, Ulla Wollenberger, Sibel A. Ozkan, Aysu Yarman, Frieder W. Scheller
Review
Chemistry, Analytical
Bettina Neumann, Ulla Wollenberger
Article
Chemistry, Analytical
Armel F. T. Waffo, Biljana Mitrova, Kim Tiedemann, Chantal Iobbi-Nivol, Silke Leimkuhler, Ulla Wollenberger
Summary: An amperometric biosensor for trimethylamine N-oxide (TMAO) was developed, with TorA and glucose oxidase immobilized on the electrode surface to enable enzymatic TMAO reduction at low potential under ambient air conditions. The biosensor exhibited high sensitivity, fast response time, and operational stability. Measurements in human serum showed a detection limit of 10 μM TMAO.
Article
Chemistry, Analytical
Xiaorong Zhang, Giorgio Caserta, Aysu Yarman, Eszter Supala, Armel F. Tadjoung Waffo, Ulla Wollenberger, Robert E. Gyurcsanyi, Ingo Zebger, Frieder W. Scheller
Summary: The study utilized epitope imprinting polymers to recognize parent proteins, revealing non-specific binding between target peptides and parent proteins, as well as stronger non-specific binding of HbA to MIPs than target peptides.
Article
Electrochemistry
Rebecka Maria Larsen Werchmeister, Jing Tang, Xinxin Xiao, Ulla Wollenberger, Hans Aage Hjuler, Jens Ulstrup, Jingdong Zhang
JOURNAL OF THE ELECTROCHEMICAL SOCIETY
(2019)
Article
Chemistry, Multidisciplinary
Thomas Brietzke, Thomas Dietz, Alexandra Kelling, Uwe Schilde, Julianae Bois, Harald Kelm, Manuel Reh, Markus Schmitz, Thomas Koerzdoerfer, Silke Leimkuehler, Ulla Wollenberger, Hans-Joerg Krueger, Hans-Juergen Holdt
CHEMISTRY-A EUROPEAN JOURNAL
(2017)
Review
Chemistry, Analytical
Aysu Yarman, Katharina J. Jetzschmann, Bettina Neumann, Xiaorong Zhang, Ulla Wollenberger, Aude Cordin, Karsten Haupt, Frieder W. Scheller