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Why nature really chose phosphate
Phosphoryl transfer plays key roles in signaling, energy transduction, protein synthesis, and
maintaining the integrity of the genetic material. On the surface, it would appear to be a …
maintaining the integrity of the genetic material. On the surface, it would appear to be a …
At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
Enzymes play a key role in almost all biological processes, accelerating a variety of
metabolic reactions as well as controlling energy transduction, the transcription, and …
metabolic reactions as well as controlling energy transduction, the transcription, and …
Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials
While RNA appears as a good candidate for the first autocatalytic systems preceding the
emergence of modern life, the synthesis of RNA oligonucleotides without enzymes remains …
emergence of modern life, the synthesis of RNA oligonucleotides without enzymes remains …
Absolute binding free energy calculations: On the accuracy of computational scoring of protein–ligand interactions
Calculating the absolute binding free energies is a challenging task. Reliable estimates of
binding free energies should provide a guide for rational drug design. It should also provide …
binding free energies should provide a guide for rational drug design. It should also provide …
Conformational dynamics modulate the catalytic activity of the molecular chaperone Hsp90
SL Mader, A Lopez, J Lawatscheck, Q Luo… - Nature …, 2020 - nature.com
The heat shock protein 90 (Hsp90) is a molecular chaperone that employs the free energy of
ATP hydrolysis to control the folding and activation of several client proteins in the eukaryotic …
ATP hydrolysis to control the folding and activation of several client proteins in the eukaryotic …
ATP hydrolysis in Eg5 kinesin involves a catalytic two-water mechanism
Motor proteins couple steps in ATP binding and hydrolysis to conformational switching both
in and remote from the active site. In our kinesin• AMPPNP crystal structure, closure of the …
in and remote from the active site. In our kinesin• AMPPNP crystal structure, closure of the …
Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis
Understanding phosphoryl and sulfuryl transfer is central to many biochemical processes.
However, despite decades of experimental and computational studies, a consensus …
However, despite decades of experimental and computational studies, a consensus …
ATP analogues for structural investigations: case studies of a DnaB helicase and an ABC transporter
Nucleoside triphosphates (NTPs) are used as chemical energy source in a variety of cell
systems. Structural snapshots along the NTP hydrolysis reaction coordinate are typically …
systems. Structural snapshots along the NTP hydrolysis reaction coordinate are typically …
Mechanistic roles of metal-and ligand-protonated species in hydrogen evolution with [Cp* Rh] complexes
Protonation reactions involving organometallic complexes are ubiquitous in redox chemistry
and often result in the generation of reactive metal hydrides. However, some organometallic …
and often result in the generation of reactive metal hydrides. However, some organometallic …
Nucleophilic substitution at phosphorus: stereochemistry and mechanisms
This review is devoted to the stereochemistry of nucleophilic substitution reactions at
phosphorus. The study of the reactions of phosphoryl group transfer is important for …
phosphorus. The study of the reactions of phosphoryl group transfer is important for …