Quantum chemical studies of mechanisms for metalloenzymes
Two decades ago, theoretical model calculations played a truly minor role in understanding
mechanisms of redox-active metalloenzymes. The methods available to treat transition …
mechanisms of redox-active metalloenzymes. The methods available to treat transition …
Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: a tutorial review
Exemplars of the state of the art in modeling enzymes are reviewed through a selection of
works from leading schools using QM‐only cluster models, QM/MM models and QM/MM/MD …
works from leading schools using QM‐only cluster models, QM/MM models and QM/MM/MD …
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms
Quantum mechanics/molecular mechanics (QM/MM) methods offer a very appealing option
for the computational study of enzymatic reaction mechanisms, by separating the problem …
for the computational study of enzymatic reaction mechanisms, by separating the problem …
An unexpected hydratase synthesizes the green light-absorbing pigment fucoxanthin
The ketocarotenoid fucoxanthin and its derivatives can absorb blue–green light enriched in
marine environments. Fucoxanthin is widely adopted by phytoplankton species as a main …
marine environments. Fucoxanthin is widely adopted by phytoplankton species as a main …
Calcium carbide: A unique reagent for organic synthesis and nanotechnology
Abstract Acetylene, HC≡ CH, is one of the primary building blocks in synthetic organic and
industrial chemistry. Several highly valuable processes have been developed based on this …
industrial chemistry. Several highly valuable processes have been developed based on this …
Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry
Electronic structure calculations in enzymes converge very slowly with respect to the size of
the model region that is described using quantum mechanics (QM), requiring hundreds of …
the model region that is described using quantum mechanics (QM), requiring hundreds of …
Benchmarking density functional theory methods for metalloenzyme reactions: The introduction of the mme55 set
We present a new benchmark set of metalloenzyme model reaction energies and barrier
heights that we call MME55. The set contains 10 different enzymes, representing eight …
heights that we call MME55. The set contains 10 different enzymes, representing eight …
The effects of the metal ion substitution into the active site of metalloenzymes: A theoretical insight on some selected cases
A large number of enzymes need a metal ion to express their catalytic activity. Among the
different roles that metal ions can play in the catalytic event, the most common are their …
different roles that metal ions can play in the catalytic event, the most common are their …
[HTML][HTML] The prokaryotic Mo/W-bisPGD enzymes family: a catalytic workhorse in bioenergetic
Over the past two decades, prominent importance of molybdenum-containing enzymes in
prokaryotes has been put forward by studies originating from different fields. Proteomic or …
prokaryotes has been put forward by studies originating from different fields. Proteomic or …
Convergence in the QM‐only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase
RZ Liao, W Thiel - Journal of computational chemistry, 2013 - Wiley Online Library
We report systematic quantum mechanics‐only (QM‐only) and QM/molecular mechanics
(MM) calculations on an enzyme‐catalyzed reaction to assess the convergence behavior of …
(MM) calculations on an enzyme‐catalyzed reaction to assess the convergence behavior of …