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Now showing items 21-30 of 389
Unveiling the Details of the Phosphoryl Transfer Mechanism in Cyclin-Dependent Kinases: Insights from QM/MM Calculations.
(2016)
Protein kinases have become the second most important therapeutic target after G-protein-coupled receptors, therefore a complete understanding of the reaction mechanisms taking place in this protein family is desired. CDKs ...
Exploring the Bioconversion Mechanisms Catalysed by Lignin Peroxidase (LiP) from P. chrysosporium with DFT and QM/MM approaches
(2016)
Lignin
is
a
major
component
of
plant
cell
walls,
and
is
produced
industrially
from
paper/pulp
manufacture
and
cellulosic
bioethanol
production.
Its
conversion
into
renewable
chemicals
is
a
major
unsolved
problem
in
the
d ...
Understanding the Covalent binding of Clavulanate against beta-lactamases (TEM-1 and KPC-2) with QM/ MM methods.
(2017)
β-lactamases are a primary cause of bacterial resistance to β-lactam antibiotics for many important human pathogens
(particularly Gram-negative bacteria) (Hermann, Pradon, Harvey, & Mulholland, 2009). Inhibitors of ...
Exploring the Bioconversion Mechanisms Catalysed by Lignin Peroxidase (LiP) from P. chrysosporium with DFT and QM/MM approaches
(2016)
Lignin is a major component of plant cell walls, and is produced industrially from paper/pulp manufacture and cellulosic bioethanol production. Its conversion into renewable chemicals is a major unsolved problem in the ...
Unraveling The Catalytic Mechanism Of Phosphofructokinase-2 From E. Coli: A Qm/Mm Theoretical Study
(2016)
The ATP-dependent phosphorylation of fructose-6-phosphate, named phosphofructokinase (PFK) activity, is one of
the most important steps in the glycolytic pathway; this is why it is highly regulated in a wide variety of ...
Understanding the covalent inhibition of Clavulanate against beta-lactamases (TEM-1 and KPC-2) with QM/MM screening methods
(2017)
important human pathogens (particularly Gram-negative bacteria) [1]. Inhibitors of β-lactamase
have been implemented as a dual therapy with antibiotics, but there are only four inhibitors
clinically approved and resistance ...
QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis
(Wiley, 2013-12)
Among 20 p450s of Mycobacterium tuberculosis (Mt), CYP121 has received an outstanding interest, not only due to its essentiality for bacterial viability but also because it catalyzes an unusual carbon-carbon coupling ...
Raman optical activity of a flavone C-diglycoside: Aqueous solution conformations and absolute configuration
(2017-07-01)
The combination of experimental and theoretical Raman optical activity data for the flavone C-diglycoside isoswertisin-4′-methyl-ether-2′′α-L-rhamnoside provided detailed information about its conformational preferences ...