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Proteins: Structure, Function, and Bioinformatics

A machine learning approach for ranking clusters of docked protein‐protein complexes by pairwise cluster comparison

Published: 20 January 2017

Author(s): Erik Pfeiffenberger, Raphael A.G. Chaleil, Iain H. Moal, Paul A. Bates

ABSTRACT Reliable identification of near‐native poses of docked protein–protein complexes is still an unsolved problem. The intrinsic heterogeneity of protein–protein interactions is challenging for traditional biophysical or knowledge based potentials and the identification of many false positive binding sites is not unusual. Often, ranking protocols are based on initial clustering of docked poses followed by the application of an...

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Angewandte Chemie International Edition

A PDE6δ‐KRas Inhibitor Chemotype with up to Seven H‐Bonds and Picomolar Affinity that Prevents Efficient Inhibitor Release by Arl2

Published: 20 January 2017

Author(s): Pablo Martín‐Gago, Eyad K. Fansa, Christian H. Klein, Sandip Murarka, Petra Janning, Marc Schürmann, Malte Metz  , Shehab Ismail, Carsten Schultz‐Fademrecht, Matthias Baumann, Philippe I. H. Bastiaens, Alfred Wittinghofer, Herbert Waldmann

Abstract Small‐molecule inhibition of the interaction between the KRas oncoprotein and the chaperone PDE6δ impairs KRas spatial organization and signaling in cells. However, despite potent binding in vitro (KD<10 nm), interference with Ras signaling and growth inhibition require 5–20 μm compound concentrations. We demonstrate that these findings can be explained by fast release of high‐affinity inhibitors from PDE6δ by the release factor...

thumbnail image: Angewandte Chemie International Edition

Angewandte Chemie

Ruthenium(II)‐Catalyzed meta C−H Mono‐ and Difluoromethylations by Phosphine/Carboxylate Cooperation

Published: 20 January 2017

Author(s): Zhixiong Ruan, Shou‐Kun Zhang, Cuiju Zhu, Paul Niklas Ruth, Dietmar Stalke, Lutz Ackermann

Abstract Ruthenium(II)‐catalyzed meta‐selective C−H (di)fluoromethylation was accomplished by phosphine and carboxylate cooperation. The remote C−H functionalization was characterized by ample substrate scope, thereby setting the stage for meta‐(di)fluoromethylation through facile C−H cleavage.

thumbnail image: Angewandte Chemie

Angewandte Chemie

Thermally Adjustable Dynamic Disulfide Linkages Mediated by Highly Air‐Stable 2,2,6,6‐Tetramethylpiperidine‐1‐sulfanyl (TEMPS) Radicals

Published: 20 January 2017

Author(s): Akira Takahashi, Raita Goseki, Hideyuki Otsuka

Abstract Intrinsically exchangeable dynamic covalent bonds that can be triggered by readily usable stimuli offer easy incorporation of their dynamic properties in various molecular systems, but the library of such bonds is still being developed. Herein, we report the dynamic covalent chemistry of 2,2,6,6‐tetramethylpiperidine‐1‐sulfanyl (TEMPS) dimers derived from thermally reversible homolytic dissociation of disulfide linkages....

thumbnail image: Angewandte Chemie

Angewandte Chemie

Palladium‐Catalyzed Ring‐Forming Aminoalkenylation of Alkenes with Aldehydes Initiated by Intramolecular Aminopalladation

Published: 20 January 2017

Author(s): Yue Hu, Yinjun Xie, Zhiqiang Shen, Hanmin Huang

Abstract A palladium‐catalyzed aminopalladation reaction followed by nucleophilic addition with aldehydes and dehydration is described. This direct and operationally simple procedure provides a rapid and reliable approach to a wide range of functionalized tetrahydroisoquinolines with high selectivity. Mechanistic studies disclosed that the nucleophilic addition, performed via a highly ordered transition‐state, is the...

thumbnail image: Angewandte Chemie

Angewandte Chemie

A PDE6δ‐KRas Inhibitor Chemotype with up to Seven H‐Bonds and Picomolar Affinity that Prevents Efficient Inhibitor Release by Arl2

Published: 20 January 2017

Author(s): Pablo Martín‐Gago, Eyad K. Fansa, Christian H. Klein, Sandip Murarka, Petra Janning, Marc Schürmann, Malte Metz  , Shehab Ismail, Carsten Schultz‐Fademrecht, Matthias Baumann, Philippe I. H. Bastiaens, Alfred Wittinghofer, Herbert Waldmann

Abstract Small‐molecule inhibition of the interaction between the KRas oncoprotein and the chaperone PDE6δ impairs KRas spatial organization and signaling in cells. However, despite potent binding in vitro (KD<10 nm), interference with Ras signaling and growth inhibition require 5–20 μm compound concentrations. We demonstrate that these findings can be explained by fast release of high‐affinity inhibitors from PDE6δ by the release factor...

thumbnail image: Angewandte Chemie

Angewandte Chemie

Steuerbare C‐H‐Funktionalisierung durch Photokatalyse mit sichtbarem Licht

Published: 20 January 2017

Author(s): Xiao‐Qiang Hu, Jia‐Rong Chen, Wen‐Jing Xiao

thumbnail image: Angewandte Chemie

Angewandte Chemie International Edition

Palladium‐Catalyzed Ring‐Forming Aminoalkenylation of Alkenes with Aldehydes Initiated by Intramolecular Aminopalladation

Published: 20 January 2017

Author(s): Yue Hu, Yinjun Xie, Zhiqiang Shen, Hanmin Huang

Abstract A palladium‐catalyzed aminopalladation reaction followed by nucleophilic addition with aldehydes and dehydration is described. This direct and operationally simple procedure provides a rapid and reliable approach to a wide range of functionalized tetrahydroisoquinolines with high selectivity. Mechanistic studies disclosed that the nucleophilic addition, performed via a highly ordered transition‐state, is the...

thumbnail image: Angewandte Chemie International Edition

X-Ray Spectrometry

Combined X‐ray diffraction and alpha particle X‐ray spectrometer analysis of geologic materials

Published: 20 January 2017

Author(s): Glynis M. Perrett, John A. Maxwell, John L. Campbell

The shallow interrogation depth of the lightest elements (Na, Mg, Al, and Si) detected by the particle‐induced X‐ray emission branch of the Curiosity Rover's alpha particle X‐ray spectrometer suggests that the X‐rays of these elements very likely emerge from a single mineral grain. This reality violates the assumption of atomic homogeneity at the micron scale made in both existing spectrum‐reduction approaches for the alpha particle X‐ray...

thumbnail image: X-Ray Spectrometry

Angewandte Chemie International Edition

Ruthenium(II)‐Catalyzed meta C−H Mono‐ and Difluoromethylations by Phosphine/Carboxylate Cooperation

Published: 20 January 2017

Author(s): Zhixiong Ruan, Shou‐Kun Zhang, Cuiju Zhu, Paul Niklas Ruth, Dietmar Stalke, Lutz Ackermann

Abstract Ruthenium(II)‐catalyzed meta‐selective C−H (di)fluoromethylation was accomplished by phosphine and carboxylate cooperation. The remote C−H functionalization was characterized by ample substrate scope, thereby setting the stage for meta‐(di)fluoromethylation through facile C−H cleavage.

thumbnail image: Angewandte Chemie International Edition

Most-accessed articles from each ChemPubSoc Europe, ACES, and GDCh journal

December 2016

 


Thomas Scattolin, Kristina Deckers, Franziska Schoenebeck
Efficient Synthesis of Trifluoromethyl Amines through a Formal Umpolung Strategy from the Bench‐Stable Precursor (Me4N)SCF3 [Communication]
Angew. Chem. Int. Ed. 2017, vol. 56, p. 221

Alex R. Maolanon, Helle M. E. Kristensen, Luke J. Leman, M. Reza Ghadiri, Christian A. Olsen
Natural and Synthetic Macrocyclic Inhibitors of the Histone Deacetylase Enzymes [Review]
ChemBioChem 2017, vol. 18, p. 5

Isabela C. Man, Hai‐Yan Su, Federico Calle‐Vallejo, Heine A. Hansen, José I. Martínez, Nilay G. Inoglu, John Kitchin, Thomas F. Jaramillo, Jens K. Nørskov, Jan Rossmeisl
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces [Full Paper]
ChemCatChem 2011, vol. 3, p. 1159

Dieter Wöhrle
Kampf‐ und Explosivstoffe [Treffpunkt Forschung]
Chem. Unserer Zeit 2016, vol. 50, p. 369

Thammadihalli Nanjundaiah Ravishankar, Thippeswamy Ramakrishnappa, Ganganagappa Nagaraju, Hanumanaika Rajanaika
Synthesis and Characterization of CeO2 Nanoparticles via Solution Combustion Method for Photocatalytic and Antibacterial Activity Studies [Full Paper]
ChemistryOpen 2015, vol. 4, p. 146

Andrea Liscio, Konstantinos Kouroupis‐Agalou, Alessandro Kovtun, Elias Gebremedhn, Mohamed El Garah, Wassima Rekab, Emanuele Orgiu, Loris Giorgini, Paolo Samorì, David Beljonne, Vincenzo Palermo
Exfoliation of Few‐Layer Graphene in Volatile Solvents Using Aromatic Perylene Diimide Derivatives as Surfactants [Full Paper]
ChemPlusChem 2016, 10.1002/cplu.201600503

Yang Song, Rui Peng, Dale K. Hensley, Peter V. Bonnesen, Liangbo Liang, Zili Wu, Harry M. Meyer, Miaofang Chi, Cheng Ma, Bobby G. Sumpter, Adam J. Rondinone
High‐Selectivity Electrochemical Conversion of CO2 to Ethanol using a Copper Nanoparticle/N‐Doped Graphene Electrode [Full Paper]
ChemistrySelect 2016, 10.1002/slct.201601169

Florian Ausfelder, Christian Beilmann, Martin Bertau, Sigmar Bräuninger, Angelika Heinzel, Renate Hoer, Wolfram Koch, Falko Mahlendorf, Anja Metzelthin, Marcell Peuckert, Ludolf Plass, Konstantin Räuchle, Martin Reuter, Georg Schaub, Sebastian Schiebahn, Ekkehard Schwab, Ferdi Schüth, Detlef Stolten, Gisa Teßmer, Kurt Wagemann, Karl‐Friedrich Ziegahn
Energiespeicherung als Element einer sicheren Energieversorgung [Übersichtsbeitrag]
Chem. Ing. Tech. 2015, vol. 87, p. 17

Vida Zargar, Morteza Asghari, Amir Dashti
A Review on Chitin and Chitosan Polymers: Structure, Chemistry, Solubility, Derivatives, and Applications [Review]
ChemBioEng Rev. 2015, vol. 2, p. 204

Hanan Al‐Kutubi, Jorge Gascon, Ernst J. R. Sudhölter, Liza Rassaei
Electrosynthesis of Metal–Organic Frameworks: Challenges and Opportunities [Review]
ChemElectroChem 2015, vol. 2, p. 462

Changsoon Choi, Moon Kee Choi, Taeghwan Hyeon, Dae‐Hyeong Kim
Nanomaterial‐Based Soft Electronics for Healthcare Applications [Focus Review]
ChemNanoMat 2016, 10.1002/cnma.201600191

Marco Simonetti, Diego M. Cannas, Adyasha Panigrahi, Szymon Kujawa, Michal Kryjewski, Pan Xie, Igor Larrosa
Ruthenium‐Catalyzed C−H Arylation of Benzoic Acids and Indole Carboxylic Acids with Aryl Halides [Communication]
Chem. Eur. J. 2016, 10.1002/chem.201605068

Yasuhide Inokuma, Kazuki Matsumura, Shota Yoshioka, Makoto Fujita
Finding a New Crystalline Sponge from a Crystallographic Database [Communication]
Chem. Asian J. 2016, 10.1002/asia.201601551

Naoki Asari, Yusuke Takemoto, Yukino Shinomoto, Takuma Yagyu, Akira Yoshimura, Viktor V. Zhdankin, Akio Saito
Cover Picture: Catalytic Cycloisomerization–Fluorination Sequence of N‐Propargyl Amides by Iodoarene/HF⋅Pyridine/Selectfluor Systems (Asian J. Org. Chem. 11/2016) [Cover Picture]
Asian J. Org. Chem. 2016, vol. 5, p. 1295

Hilmar Weinmann
Cancer Immunotherapy: Selected Targets and Small‐Molecule Modulators [Review]
ChemMedChem 2016, vol. 11, p. 450

Chuyang Cheng, J. Fraser Stoddart
Wholly Synthetic Molecular Machines [Minireview]
ChemPhysChem 2016, vol. 17, p. 1780

Jahangir Masud, Polydoros‐Chrysovalantis Ioannou, Nikolaos Levesanos, Panayotis Kyritsis, Manashi Nath
A Molecular Ni‐complex Containing Tetrahedral Nickel Selenide Core as Highly Efficient Electrocatalyst for Water Oxidation [Cover Profile]
ChemSusChem 2016, vol. 9, p. 3123

Ross J. Marshall, Ross S. Forgan
Postsynthetic Modification of Zirconium Metal‐Organic Frameworks [Microreview]
Eur. J. Inorg. Chem. 2016, 10.1002/ejic.201600394

Subhadip Maiti, Laxminarayana Burgula, Jyotirmayee Dash
Palladium Catalyzed Pyridine Group Directed RegioselectiveOxidative C‐H Acylation of Carbazoles Using Aldehydes as theAcyl Source [Full Paper]
Eur. J. Org. Chem. 2016, 10.1002/ejoc.201601322

45. Deutscher Lebensmittelchemikertag 2016 in Freising [Tagungen]
Lebensmittelchemie 2016, vol. 70, p. 157

Rainer Herges
Molekulare Maschinen [Wissenschaft & Forschung]
Nachr. Chem. 2016, vol. 64, p. 1045

Stefan Schwarzer, Ramzy Abdelaziz, Mady Elbahri, Timm Wilke
Wenn ein Wassertropfen zum Nanolabor wird [Das Experiment]
CHEMKON 2016, vol. 23, p. 188

Sarah Millar
Tips and Tricks for the Lab: Column Choices
ChemViews Magazine 2012.

Most Cited articles from ChemPubSoc Europe, ACES, and GDCh journals


2015

 


Shoujun Zhu, Qingnan Meng, Lei Wang, Junhu Zhang, Yubin Song, Han Jin, Kai Zhang, Hongchen Sun, Haiyu Wang, Bai Yang
Highly Photoluminescent Carbon Dots for Multicolor Patterning, Sensors, and Bioimaging
Angew. Chem. Int. Ed. 2013, vol. 52, pp. 3953–3957

Naohiko Yoshikai, Ye Wei
Synthesis of Pyrroles, Indoles, and Carbazoles through Transition-Metal-Catalyzed C–H Functionalization [Review]
Asian J. Org. Chem. 2013, vol. 2, pp. 466–478

Yinuo Wu, Jun Wang, Fei Mao, Fuk Yee Kwong
Palladium-Catalyzed Cross-Dehydrogenative Functionalization of C(sp2)–H Bonds [Focus Review]
Chem. Asian J. 2014, vol. 9, pp. 26–47

Konggang Qu, Jiasi Wang, Jinsong Ren, Xiaogang Qu
Carbon Dots Prepared by Hydrothermal Treatment of Dopamine as an Effective Fluorescent Sensing Platform for the Label-Free Detection of Iron(III) Ions and Dopamine [Full Paper]
Chem. Eur. J. 2013, vol. 19, pp. 7243–7249

Philipp Kaiser, Rajabhau Bajirao Unde, Christoph Kern, Andreas Jess
Production of Liquid Hydrocarbons with CO2 as Carbon Source based on Reverse Water-Gas Shift and Fischer-Tropsch Synthesis [Research Article]
Chem. Ing. Tech. 2013, vol. 85, pp. 489–499

Anthony J. Arduengo, Roland Krafczyk
Auf der Suche nach Stabilen Carbenen [Organische Chemie]
Chem. Unserer Zeit 1998, vol. 32, pp. 6–14

Balayeshwanth R. Vummidi, Jawad Alzeer, Nathan W. Luedtke
Fluorescent Probes for G-Quadruplex Structures [Review]
ChemBioChem 2013, vol. 14, pp. 540–558

Ashish Kumar Singh, Qiang Xu
Synergistic Catalysis over Bimetallic Alloy Nanoparticles [Review]
ChemCatChem 2013, vol. 5, pp. 652–676

Xiaosi Zhou, Yu-Guo Guo
Highly Disordered Carbon as a Superior Anode Material for Room-Temperature Sodium-Ion Batteries [Communication]
ChemElectroChem 2014, vol. 1, pp. 83–86

Marc Steinmetz, Stefan Grimme
Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts [Full Paper]
ChemistryOpen 2013, vol. 2, pp. 115–124

Lluís Ballell, Robert H. Bates, Rob J. Young, Daniel Alvarez-Gomez, Emilio Alvarez-Ruiz, Vanessa Barroso, Delia Blanco, Benigno Crespo, Jaime Escribano, Rubén González, Sonia Lozano, Sophie Huss, Angel Santos-Villarejo, José Julio Martín-Plaza, Alfonso Mendoza, María José Rebollo-Lopez, Modesto Remuiñan-Blanco, José Luis Lavandera, Esther Pérez-Herran, Francisco Javier Gamo-Benito, José Francisco García-Bustos, David Barros, Julia P. Castro, Nicholas Cammack
Fueling Open-Source Drug Discovery: 177 Small-Molecule Leads against Tuberculosis [Full Paper]
ChemMedChem 2013, vol. 8, pp. 313–321

Peter Politzer, Jane S. Murray
Halogen Bonding: An Interim Discussion [Review]
ChemPhysChem 2013, vol. 14, pp. 278–294

Philipp Scharf, Jens Müller
Nucleic Acids With Metal-Mediated Base Pairs and Their Applications [Review]
ChemPlusChem 2013, vol. 78, pp. 20–34

Volker Hessel, Dana Kralisch, Norbert Kockmann, Timothy Noël, Qi Wang
Novel Process Windows for Enabling, Accelerating, and Uplifting Flow Chemistry [Review]
ChemSusChem 2013, vol. 6, pp. 746–789

Helena J. Shepherd, Gábor Molnár, William Nicolazzi, Lionel Salmon, Azzedine Bousseksou
Spin Crossover at the Nanometre Scale [Microreview]
Eur. J. Inorg. Chem. 2013, pp. 653–661

Junichiro Yamaguchi, Kei Muto, Kenichiro Itami
Recent Progress in Nickel-Catalyzed Biaryl Coupling [Microreview]
Eur. J. Org. Chem. 2013, pp. 19–30

David Schweinfurth, Naina Deibel, Fritz Weisser, Biprajit Sarkar
Mit Klick zu neuen Liganden [Magazin]
Nachr. Chem. 2011, vol. 59, pp. 937–941
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