Article
Chemistry, Multidisciplinary
Saikat Pahan, Sanjit Dey, Gijo George, Souvik Panda Mahapatra, DRGKoppalu R. Puneeth Kumar, Hosahudya. N. Gopi
Summary: In this study, chiral beta-double helices constructed from specific amino acids were observed in both single crystals and in solution. These structures can transport ions across membranes, suggesting their potential applications in designing functional foldamers.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Organic
Pablo Tovillas, Claudio D. Navo, Paula Oroz, Alberto Avenoza, Francisco Corzana, Maria M. Zurbano, Gonzalo Jimenez-Oses, Jesus H. Busto, Jesus Peregrina
Summary: Chiral bicyclic N,O-acetal isoserine derivatives have been synthesized using acid-catalyzed reactions, which have significant applications in peptidomimetic and medicinal chemistry.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Bibhuti Bhusana Palai, Nagendra K. Sharma
Summary: This study demonstrates the significant influence of the troponyl group on the structure and conformation of short peptides, confirmed through various experimental methods.
Article
Chemistry, Multidisciplinary
Takayuki Katoh, Hiroaki Suga
Summary: The study demonstrates the feasibility of multiple and consecutive incorporations of alpha-aminoxy/alpha-hydrazino acids with different configurations into peptides during ribosomal translation, including macrocyclic peptide scaffolds.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Takahito Ito, Hidetomo Yokoo, Takuma Kato, Mitsunobu Doi, Yosuke Demizu
Summary: In this study, a new cyclic peptide with a different amino acid arrangement was designed, leading to a change in the molecular conformation. The study demonstrates the potential to obtain diverse conformations by manipulating the arrangement of amino acids, providing a direction for developing new applications.
Article
Chemistry, Organic
Sumalatha Peddi, Juliana M. Livieri, Gopi Nath Vemuri, C. Scott Hartley
Summary: Studies show that in the absence of functionalization, the induction of enantiomeric excess in o-phenylenes is generally poor. However, strategic functionalization of the helix surface with trifluoromethyl or methyl groups allows for better interaction with imide groups, greatly increasing diastereomeric excesses. The direction of chiral induction is consistent with computational models, suggesting a steric effect.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Review
Biochemistry & Molecular Biology
Rajkumar Misra, Safra Rudnick-Glick, Lihi Adler-Abramovich
Summary: The engineering of biological molecules is essential for designing complex materials with desirable functions. Short peptides are highly valued for their biocompatibility, cost-effectiveness, and tunability, while peptides composed of non-canonical amino acids have shown promise in forming well-defined nanostructures with excellent biostability. Understanding and utilizing supramolecular assemblies of peptides is crucial for their potential applications in nanotechnology.
MACROMOLECULAR BIOSCIENCE
(2021)
Article
Biochemistry & Molecular Biology
Beata Vranovicova, Roman Boca
Summary: Ten amino acids were studied using quantum chemical calculations, evaluating various properties and correlations through statistical multivariate methods. Thermochemical properties were also assessed at 300 K.
JOURNAL OF MOLECULAR MODELING
(2021)
Review
Chemistry, Multidisciplinary
Baptiste Legrand, Ludovic T. Maillard
Summary: This review provides a comprehensive overview of the developments of gamma-peptide foldamers containing alpha,beta-unsaturated gamma-amino acids, including examples of applications for health, catalysis, and materials science. It highlights the divergent conformational behaviors and potential applications of these foldamers.
Article
Chemistry, Multidisciplinary
Danim Lim, Wonchul Lee, Jungwoo Hong, Jintaek Gong, Jonghoon Choi, Jaewook Kim, Seolhee Lim, Sung Hyun Yoo, Yunho Lee, Hee-Seung Lee
Summary: We introduce a novel cyclic β-amino acid, trans-(3S,4R)-4-aminotetrahydrothiophene-3-carboxylic acid (ATTC), as a versatile building block for designing peptide foldamers with controlled secondary structures. Our findings reveal that ATTC-containing foldamers can adopt 12-helical conformations similar to their isosteres and offer the possibility of fine-tuning their properties via post-synthetic modifications. In particular, chemoselective conjugation strategies demonstrate that ATTC provides unique post-synthetic modification opportunities, which expand their potential applications across diverse research areas.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Friedericke S. Menke, Barbara Wicher, Lars Allmendinger, Victor Maurizot, Ivan Huc
Summary: Through the synthesis of four helically folded aromatic oligoamide sequences, it was found that the 2-(2-aminophenoxy)-propionic acid unit can quantitatively bias helix handedness in chloroform and dichloromethane. Helix handedness control was achieved by introducing an N-terminal (1H)-camphanyl group or a 2-(2-aminophenoxy)-propionic acid unit in specific helical segments. The formation of stable helix-turn-helix tertiary folds was observed in some cases.
Article
Chemistry, Multidisciplinary
Rodolphe Pollet, Wutharath Chin
Summary: The photochemistry of oxocarboxylic acids plays a significant role in atmospheric chemistry. Pyruvic acid, when in the presence of sodium cation or its conjugate base, shows altered hydration equilibrium and photosensitivity to UV-visible light. Through ab initio metadynamics simulation, we reveal the reversible hydration reaction mechanism between the keto and diol forms of pyruvic acid, influenced by sodium, and provide insights into the photoactivity of these forms in the actinic region through calculations of electronic transition energies.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Abhishek Kundu, Baishanal Mandal, Biplab Maji, Debashis Adhikari
Summary: This study investigates the solvent-dependent chemodivergence in the nitrile reduction reaction using density functional theory (DFT). The results reveal that a polar protic solvent, isopropanol, promotes the formation of secondary amines through proton hopping, while a nonpolar solvent, n-hexane, inhibits the reaction and leads to the formation of primary amines.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Polymer Science
Pan Chen, Mateusz Marianski, Carsten Baldauf
Article
Chemistry, Multidisciplinary
W. B. Struwe, C. Baldauf, J. Hofmann, P. M. Rudd, K. Pagel
CHEMICAL COMMUNICATIONS
(2016)
Article
Chemistry, Multidisciplinary
Adam Pecina, Rene Meier, Jindrich Fanfrlik, Martin Lepsik, Jan Rezac, Pavel Hobza, Carsten Baldauf
CHEMICAL COMMUNICATIONS
(2016)
Article
Chemistry, Multidisciplinary
Liudmila Voronina, Antoine Masson, Michael Kamrath, Franziska Schubert, David Clemmer, Carsten Baldauf, Thomas R. Rizzo
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2016)
Article
Chemistry, Physical
Waldemar Hoffmann, Mateusz Marianski, Stephan Warnke, Jongcheol Seo, Carsten Baldauf, Gert von Helden, Kevin Pagel
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Multidisciplinary Sciences
M. Ropo, V. Blum, C. Baldauf
SCIENTIFIC REPORTS
(2016)
Article
Multidisciplinary Sciences
Matti Ropo, Markus Schneider, Carsten Baldauf, Volker Blum
Correction
Chemistry, Organic
Adriana Supady, Stefan Hecht, Carsten Baldauf
Article
Chemistry, Organic
Adriana Supady, Stefan Hecht, Carsten Baldauf
Article
Chemistry, Multidisciplinary
Valeriu Scutelnic, Marta A. S. Perez, Mateusz Marianski, Stephan Warnke, Aurelien Gregor, Ursula Rothlisberger, Michael T. Bowers, Carsten Baldauf, Gert von Helden, Thomas R. Rizzo, Jongcheol Seo
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2018)
Article
Chemistry, Physical
Dmitrii Maksimov, Carsten Baldauf, Mariana Rossi
Summary: The study demonstrates that when the amino acid arginine interacts with metallic surfaces, the accessible conformational space is significantly reduced, while the space for the protonated form Arg-H(+) is increased. This is due to the formation of strong bonds between arginine and the surfaces, leading to a change in the conformational space available.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Physical
Kazi S. Amin, Xiaojuan Hu, Dennis R. Salahub, Carsten Baldauf, Carmay Lim, Sergei Noskov
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Multidisciplinary Sciences
Xiaojuan Hu, Maja-Olivia Lenz-Himmer, Carsten Baldauf
Summary: This study presents a dataset of amino-methylated and acetylated dipeptides of 20 proteinogenic amino acids, including their possible side chain protonation states and interactions with selected divalent cations. The data was generated through first-principles calculations and is suitable for force field parameterization and other applications. The metadata has been formalized in an ontology to make the data accessible across domains and machines.
Article
Chemistry, Physical
Markus Schneider, Chiara Masellis, Thomas Rizzo, Carsten Baldauf
JOURNAL OF PHYSICAL CHEMISTRY A
(2017)
Article
Multidisciplinary Sciences
Sandra Posch, Camilo Aponte-Santamaria, Richard Schwarzl, Andreas Karner, Matthias Radtke, Frauke Graeter, Tobias Obser, Gesa Koenig, Maria A. Brehme, Hermann J. Gruber, Roland R. Netz, Carsten Baldauf, Reinhard Schneppenheim, Robert Tampe, Peter Hinterdorfer