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排序方式: 共有317条查询结果,搜索用时 15 毫秒
231.
Dr. Chantal D. Bader Dr. Fabian Panter Dr. Ronald Garcia Dr. Egor P. Tchesnokov Dr. Sibylle Haid Christine Walt Dr. Cathrin Spröer Dr. Alexander F. Kiefer Prof. Dr. Matthias Götte Prof. Dr. Jörg Overmann Prof. Dr. Thomas Pietschmann Prof. Dr. Rolf Müller 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(10):e202104484
232.
Rickard GA Bergès J Houèe-Levin C Rauk A 《The journal of physical chemistry. B》2008,112(18):5774-5787
Thioredoxin controls the intracellular redox potential through a disulfide/dithiol couple. Under conditions of oxidative stress, this protein functions via one-electron exchange, in which formation of the disulfide radical anion occurs. Combined quantum mechanical (QM) and molecular mechanical (MM) calculations using two- and three-level ONIOM schemes were performed on the thioredoxin (Trx) protein of Chlamydomonas reinhardtii in its oxidized-disulfide and one-electron-reduced forms. In both cases, the active site disulfide moiety was described at the MP2(fc)/6-31+G(d) level, and larger regions of varying sizes around the active site were described at the B3LYP/6-31+G(d) level. The remainder of the 112 residues and 33 water molecules of the crystal structure (PDB entry 1EP7) were described by the AMBER force field. Adiabatic electron affinities were calculated for the disulfide bond in all systems. Separate QM or QM/QM calculations were performed on the QM regions to establish the role of the remainder of the protein on the active site properties. The radical anion species becomes more stable as the number of amide groups in the vicinity increases. One-electron reduction potentials were calculated for the small molecule models, and approximated for the protein for which the values are similar to the experimental one (approximately 0 V). This high reduction potential is due to interaction with the charged end of Lys40, as indicated by mutation in silico to norleucine. The inclusion of the protonated Asp30 side chain and a water molecule in the QM region leads to an increase in the electron affinity. Proton transfer from the Asp30 side chain to the Cys39 sulfur in the radical anion species is strongly disfavored. The radical anion is more stable than the protonated form, which is consistent with experimental results. 相似文献
233.
Maria Fumanal Yu Harabuchi Etienne Gindensperger Satoshi Maeda Chantal Daniel 《Journal of computational chemistry》2019,40(1):72-81
The electronic excited state reactivity of [Mn(im)(CO)3(phen)]+ (phen = 1,10-phenanthroline; im = imidazole) ranging between 420 and 330 nm have been analyzed by means of relativistic spin–orbit time-dependent density functional theory and wavefunction approaches (state-average-complete-active-space self-consistent-field/multistate CAS second-order perturbation theory). Minimum energy conical intersection (MECI) structures and connecting pathways were explored using the artificial force induced reaction (AFIR) method. MECIs between the first and second singlet excited states (S1/S2-MECIs) were searched by the single-component AFIR (SC-AFIR) algorithm combined with the gradient projection type optimizer. The structural, electronic, and excited states properties of [Mn(im)(CO)3(phen)]+ are compared to those of the Re(I) analogue [Re(im)(CO)3(phen)]+. The high density of excited states and the presence of low-lying metal-centered states that characterize the Mn complex add complexity to the photophysics and open various dissociative channels for both the CO and imidazole ligands. © 2018 Wiley Periodicals, Inc. 相似文献
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236.
Protein–protein assemblies act as a key component in numerous cellular processes. Their accurate modeling at the atomic level remains a challenge for structural biology. To address this challenge, several docking and a handful of deep learning methodologies focus on modeling protein–protein interfaces. Although the outcome of these methods has been assessed using static reference structures, more and more data point to the fact that the interaction stability and specificity is encoded in the dynamics of these interfaces. Therefore, this dynamics information must be taken into account when modeling and assessing protein interactions at the atomistic scale. Expanding on this, our review initially focuses on the recent computational strategies aiming at investigating protein–protein interfaces in a dynamic fashion using enhanced sampling, multi-scale modeling, and experimental data integration. Then, we discuss how interface dynamics report on the function of protein assemblies in globular complexes, in fuzzy complexes containing intrinsically disordered proteins, as well as in active complexes, where chemical reactions take place across the protein–protein interface. 相似文献
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Dr. Alexander Kiefer Chantal D. Bader Dr. Jana Held Anna Esser Priv.-Doz. Dr. Dr. Jan Rybniker Dr. Martin Empting Prof. Dr. Rolf Müller Prof. Dr. Uli Kazmaier 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(37):8894-8902
Cyclomarins are highly potent antimycobacterial and antiplasmodial cyclopeptides isolated from a marine bacterium (Streptomyces sp.). Previous studies have identified the target proteins and elucidated a novel mode of action, however there are currently only a few studies examining the structure–activity relationship (SAR) for both pathogens. Herein, we report the synthesis and biological evaluation of 17 novel desoxycyclomarin-inspired analogues. Optimization via side chain modifications of the non-canonical amino acids led to potent lead structures for each pathogen. 相似文献
239.
Yu Jie Lei Juying Wang Lingzhi Guillard Chantal Zhang Jinlong Liu Yongdi Anpo Masakazu 《Research on Chemical Intermediates》2019,45(8):4237-4247
Research on Chemical Intermediates - The utilization of TiO2-based photocatalysts for an efficient removal of dye pollutants is limited due to their low surface area, high recombination rate of the... 相似文献
240.
Verena I. Böhmer Prof. Wiktor Szymanski Keimpe-Oeds van den Berg Chantal Mulder Piermichele Kobauri Hugo Helbert Dr. Dion van der Born Friederike Reeβing Anja Huizing Dr. Marten Klopstra Douwe F. Samplonius Dr. Ines F. Antunes Jürgen W. A. Sijbesma Dr. Gert Luurtsema Prof. Wijnand Helfrich Dr. Ton J. Visser Prof. Ben L. Feringa Prof. Philip H. Elsinga 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(47):10871-10881
Since the seminal contribution of Rolf Huisgen to develop the [3+2] cycloaddition of 1,3-dipolar compounds, its azide–alkyne variant has established itself as the key step in numerous organic syntheses and bioorthogonal processes in materials science and chemical biology. In the present study, the copper(I)-catalyzed azide–alkyne cycloaddition was applied for the development of a modular molecular platform for medical imaging of the prostate-specific membrane antigen (PSMA), using positron emission tomography. This process is shown from molecular design, through synthesis automation and in vitro studies, all the way to pre-clinical in vivo evaluation of fluorine-18- labeled PSMA-targeting ‘F-PSMA-MIC’ radiotracers (t1/2=109.7 min). Pre-clinical data indicate that the modular PSMA-scaffold has similar binding affinity and imaging properties to the clinically used [68Ga]PSMA-11. Furthermore, we demonstrated that targeting the arene-binding in PSMA, facilitated through the [3+2]cycloaddition, can improve binding affinity, which was rationalized by molecular modeling. The here presented PSMA-binding scaffold potentially facilitates easy coupling to other medical imaging moieties, enabling future developments of new modular imaging agents. 相似文献