Multiscale QM/MM modelling of catalytic systems with ChemShell
Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …
Designed Local Electric Fields─ Promising Tools for Enzyme Engineering
Designing efficient catalysts is one of the ultimate goals of chemists. In this Perspective, we
discuss how local electric fields (LEFs) can be exploited to improve the catalytic …
discuss how local electric fields (LEFs) can be exploited to improve the catalytic …
Electric-field mediated chemistry: uncovering and exploiting the potential of (oriented) electric fields to exert chemical catalysis and reaction control
This Perspective discusses oriented external-electric-fields (OEEF), and other electric-field
types, as “smart reagents”, which enable in principle control over wide-ranging aspects of …
types, as “smart reagents”, which enable in principle control over wide-ranging aspects of …
How do preorganized electric fields function in catalytic cycles? The case of the enzyme tyrosine hydroxylase
W Peng, S Yan, X Zhang, L Liao, J Zhang… - Journal of the …, 2022 - ACS Publications
Nature has devised intrinsic electric fields (IEFs) that are engaged in electrostatic catalysis of
enzymes. But, how does the IEF target its function in enzymes that involve several reaction …
enzymes. But, how does the IEF target its function in enzymes that involve several reaction …
Oriented external electric fields and ionic additives elicit catalysis and mechanistic crossover in oxidative addition reactions
Judiciously applied oriented external electric fields (OEEFs) exert catalytic effects on the
kinetics and improve the thermodynamics of chemical reactions. Herein, we examine the …
kinetics and improve the thermodynamics of chemical reactions. Herein, we examine the …
Local electric fields as a natural switch of heme-iron protein reactivity
Heme-iron oxidoreductases operating through the high-valent FeIVO intermediates perform
crucial and complicated transformations, such as oxidations of unreactive saturated …
crucial and complicated transformations, such as oxidations of unreactive saturated …
Oriented internal electrostatic fields: an emerging design element in coordination chemistry and catalysis
AB Weberg, RP Murphy, NC Tomson - Chemical Science, 2022 - pubs.rsc.org
The power of oriented electrostatic fields (ESFs) to influence chemical bonding and reactivity
is a phenomenon of rapidly growing interest. The presence of strong ESFs has recently …
is a phenomenon of rapidly growing interest. The presence of strong ESFs has recently …
Can second coordination sphere and long-range interactions modulate hydrogen atom transfer in a non-heme Fe (II)-dependent histone demethylase?
Fe (II)-dependent oxygenases employ hydrogen atom transfer (HAT) to produce a myriad of
products. Understanding how such enzymes use dynamic processes beyond the immediate …
products. Understanding how such enzymes use dynamic processes beyond the immediate …
[LIVRE][B] Effects of electric fields on structure and reactivity: new horizons in chemistry
Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out
in many directions. It involves theoretical and experimental aspects, as well as intense …
in many directions. It involves theoretical and experimental aspects, as well as intense …
Solvent organization and rate regulation of a menshutkin reaction by oriented external electric fields are revealed by combined MD and QM/MM calculations
When and how do external electric fields (EEFs) lead to catalysis in the presence of a (polar
or nonpolar) solvent? This is the question that is addressed here using a combination of …
or nonpolar) solvent? This is the question that is addressed here using a combination of …