scholarly journals Illuminating Fermi Resonances that Trigger Reaction in a Complex Molecule

Chem ◽  
2019 ◽  
Vol 5 (2) ◽  
pp. 256-257 ◽  
Author(s):  
David M. Leitner
Keyword(s):  
Complex Molecule ◽  
Fermi Resonances

A One-Pot Chemoenzymatic Synthesis of (2S,4R)-4-Methylproline Enables the First Total Synthesis of Antiviral Lipopeptide Cavinafungin B

2018 ◽  
Author(s):  
Christian R. Zwick ◽  
Hans Renata
Keyword(s):  
Total Synthesis ◽  
Natural Product ◽  
Complex Molecule ◽  
Molecular Target ◽  
Chemoenzymatic Synthesis ◽  
General Strategy ◽  
One Pot

We report an efficient ten-step synthesis of antiviral natural product cavinafungin B in 37% overall yield. By leveraging a one-pot chemoenzymatic synthesis of (2S,4R)-4-methylproline and oxazolidine-tethered (Rink-Boc-ATG-resin) SPPS methodology, the assembly of our molecular target could be conducted in an efficient manner.This general strategy could prove amenable to the construction of other natural and unnatural linear lipopeptides. The value of incorporating biocatalytic steps in complex molecule synthesis is highlighted by this work.

scholarly journals Simulating molecules on a cloud-based 5-qubit IBM-Q universal quantum computer

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
S. Leontica ◽  
F. Tennie ◽  
T. Farrow
Keyword(s):  
Quantum System ◽  
Energy Transport ◽  
Quantum Computer ◽  
Complex Molecule ◽  
Dissipative System ◽  
Quantum Simulation ◽  
Quantum Systems ◽  
Molecular Structures ◽  
Unitary Evolution ◽  
Universal Quantum

AbstractSimulating the behaviour of complex quantum systems is impossible on classical supercomputers due to the exponential scaling of the number of quantum states with the number of particles in the simulated system. Quantum computers aim to break through this limit by using one quantum system to simulate another quantum system. Although in their infancy, they are a promising tool for applied fields seeking to simulate quantum interactions in complex atomic and molecular structures. Here, we show an efficient technique for transpiling the unitary evolution of quantum systems into the language of universal quantum computation using the IBM quantum computer and show that it is a viable tool for compiling near-term quantum simulation algorithms. We develop code that decomposes arbitrary 3-qubit gates and implement it in a quantum simulation first for a linear ordered chain to highlight the generality of the approach, and second, for a complex molecule. We choose the Fenna-Matthews-Olsen (FMO) photosynthetic protein because it has a well characterised Hamiltonian and presents a complex dissipative system coupled to a noisy environment that helps to improve the efficiency of energy transport. The method can be implemented in a broad range of molecular and other simulation settings.

scholarly journals Erratum: “Direct identification and decongestion of Fermi resonances by control of pulse time ordering in two-dimensional IR spectroscopy” [J. Chem. Phys. 127, 114513 (2007)]

2007 ◽  
Vol 127 (23) ◽  
pp. 239901
Author(s):  
Paul M. Donaldson ◽  
Rui Guo ◽  
Frederic Fournier ◽  
Elizabeth M. Gardner ◽  
Laura M. C. Barter ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Chem Phys ◽  
Two Dimensional ◽  
Pulse Time ◽  
Direct Identification ◽  
Fermi Resonances

CO-ORDINATION COMPLEXES OF TITANIUM (IV) HALIDES: II. PREPARATION AND INFRARED SPECTRA OF THE COMPLEXES OF TITANIUM TETRACHLORIDE WITH DIESTERS OF α,ω-DICARBOXYLIC ACIDS AND COMPARISON WITH ANALOGOUS COMPLEXES OF ZIRCONIUM TETRACHLORIDE AND TIN TETRACHLORIDE

1961 ◽  
Vol 39 (11) ◽  
pp. 2343-2352 ◽  
Author(s):  
Ernest Rivet ◽  
Real Aubin ◽  
Roland Rivest
Keyword(s):  
Molecular Weight ◽  
Infrared Spectra ◽  
Titanium Tetrachloride ◽  
Complex Molecule ◽  
Dicarboxylic Acids ◽  
The Other ◽  
Zirconium Tetrachloride ◽  
Melting Points ◽  
Zirconium Complexes ◽  
Tin Tetrachloride

Co-ordination complexes between diesters of α,ω-dicarboxylic acids and titanium tetrachloride, tin tetrachloride, and zirconium tetrachloride have been prepared. The analytical results, the infrared spectra, the melting points, and the molecular-weight determinations indicate that for the titanium and zirconium complexes, two types of complexes are obtained, one having a general formula MX4•1 diester in which chelate rings from five to nine atoms are formed and the other one, 2MX4•1 diester in which there are two 4-membered rings per complex molecule. With tin tetrachloride only one type of complex is formed, which has two tin tetrachlorides and two diesters per complex molecule.

scholarly journals Development of a Robust Cytopathic Effect-Based High-Throughput Screening Assay To Identify Novel Inhibitors of Dengue Virus

2012 ◽  
Vol 56 (6) ◽  
pp. 3399-3401 ◽  
Author(s):  
Kevin D. McCormick ◽  
Shufeng Liu ◽  
Jana L. Jacobs ◽  
Ernesto T. A. Marques ◽  
Nicolas Sluis-Cremer ◽  
...  
Keyword(s):  
Dengue Virus ◽  
Natural Product ◽  
High Throughput ◽  
High Throughput Screening ◽  
Cytopathic Effect ◽  
Complex Molecule ◽  
Denv Infection ◽  
Screening Assay ◽  
High Throughput Screening Assay ◽  
Natural Product Library

ABSTRACTWe have developed a robust cytopathic effect-based high-throughput screening assay to identify inhibitors of dengue virus (DENV) infection. Screening of a small natural product library yielded 11 hits. Four of these were found to be potent inhibitors of DENV, although serotype differences were noted. Taken together, these data suggest that screening of larger and more complex molecule libraries may result in the identification of more potent and specific DENV inhibitors.

Microwave-Assisted Domino Cyclization Reactions

2021 ◽  
Vol 08 ◽  
Author(s):  
Yogesh B. Wagh ◽  
Dipak S. Dalal
Keyword(s):  
Microwave Irradiation ◽  
Molecular Diversity ◽  
Medicinal Chemistry ◽  
Complex Molecule ◽  
Complex Compounds ◽  
Synthetic Chemistry ◽  
Domino Reactions ◽  
Cyclization Reactions ◽  
Microwave Assisted ◽  
Synthetic Approaches

Background: Microwave-assisted domino cyclization reactions have attracted great interest for researchers to synthesize complex compounds in shorter times with increase yields. The domino reactions were used in various synthetic approaches and many drug deliveries in medicinal chemistry with microwave assisted approach. Methods: Microwave irradiation has been applied for the various domino reactions. The research related to microwave assisted domino cyclization was reviewed and the important methodologies are collected from 2011-2021. Results: Only those methodologies that involve microwave-assisted domino cyclization reactions during synthesis in a related manner have been reviewed. Along with some recent syntheses that are microwave-assisted regarding new heterocyclic moieties are summarized. Conclusion: Microwave-assisted domino cyclization reactions can be employed to quickly explore and increase molecular diversity in synthetic chemistry. We hope that this review will be helpful to find out complex molecule synthesis by microwave-assisted domino cyclization reactions. This review aimed to explain the applications of microwaves for the domino reactions from 2011-2021. In this respect, the microwave mediated methods help researchers to make helpful studies.

Quantifying conformations of ester vibrational probes with hydrogen-bond-induced Fermi resonances

2018 ◽  
Vol 149 (18) ◽  
pp. 184501 ◽  
Author(s):  
Anup Ghosh ◽  
Bar Cohn ◽  
Amit K. Prasad ◽  
Lev Chuntonov
Keyword(s):  
Hydrogen Bond ◽  
Fermi Resonances
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