Results 41 to 50 of about 115,259 (306)

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

, 2021
The present work provides a useful framework through which theoreticians and practicing computational chemists alike can view electron correlations in transition metal complexes.
Joonho, Lee, James, Shee, Diptarka, Hait, Martin, Head-Gordon, Matthias, Loipersberger   +4 more
core   +1 more source

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

Fundamental Studies of Early Transition Metal-Ligand Multiple Bonds: Structure, Electronics, and Catalysis [PDF]

, 2011
Two major topics are covered: the first section is focused on the structure, electronics, stoichiometric reactivity and catalysis of nonmetallocene early transition metal complexes that often contain metal-ligand multiple bonds (Chapters 2-4); the second
Ian Albert Tonks, Tonks, Ian Albert
core   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

pH‐mediated activation of the lysosomal arginine sensor SLC38A9

FEBS Letters, EarlyView.
Cells monitor nutrient levels via the lysosomal transporter SLC38A9 to activate the mechanistic target of rapamycin complex 1 (mTORC1). This study reveals that SLC38A9 function is regulated by pH. We identified histidine 544 as a critical pH sensor that undergoes conformational changes to control amino acid efflux from lysosomes; therefore, it ...
Xuelang Mu, Ampon Sae Her, Tamir Gonen
wiley   +1 more source

In-silico DFT studies and molecular docking evaluation of benzimidazo methoxy quinoline-2-one ligand and its Co, Ni, Cu and Zn complexes as potential inhibitors of Bcl-2, Caspase-3, EGFR, mTOR, and PI3K, cancer-causing proteins

Chemical Physics Impact
We present here the design, Density Functional Theory (DFT) and Molecular Docking studies of Benzimidazo Methoxy Quinoline-2-one (BMQ) ligand-coordinated transition metal complexes (Co, Ni, Cu, and Zn).
K Kaavin, D Naresh, MR Yogeshkumar, M Krishna Prakash, S Janarthanan, M Murali Krishnan, M Malathi   +6 more
doaj   +1 more source

FIRST-ROW TRANSITION METAL COMPLEXES OF OMEPRAZOLE AS ANTI-ULCERATIVE DRUGS

Indonesian Journal of Chemistry, 2010
Omeprazole (OME) is a proton pump inhibitor (PPI). PPIs have enabled to improve the treatment of various acid-peptic disorders. OME is a weak base and it can form several complexes with transition and non-transition metal ions.
Suman Malik, Supriya Das, Bharti Jain
doaj   +1 more source

Ultrafast Photophysics of Transition Metal Complexes

Accounts of Chemical Research, 2015
The properties of transition metal complexes are interesting not only for their potential applications in solar energy conversion, OLEDs, molecular electronics, biology, photochemistry, etc. but also for their fascinating photophysical properties that call for a rethinking of fundamental concepts. With the advent of ultrafast spectroscopy over 25 years
openaire   +4 more sources

An unexpected alternative viologen electron mediator site in tungsten‐containing formate dehydrogenase

FEBS Letters, EarlyView.
An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley   +1 more source

Spin-crossover in metal complex-promoted homogenous catalysis

Frontiers in Chemistry
Spin crossover (SCO) is a well-established phenomenon by which transition-metal complexes can reversibly switch between low- and high-spin states, a phenomenon widely studied in materials chemistry.
Lu Huang, Jean-Pierre Djukic
doaj   +1 more source