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Dissecting Proton Delocalization in an Enzyme’s Hydrogen Bond Network with Unnatural Amino Acids
Dissecting Proton Delocalization Enzyme’s Hydrogen Bond Network Unnatural Amino Acids
2016/5/25
Extended hydrogen bond networks are a common structural motif of enzymes. A recent analysis proposed quantum delocalization of protons as a feature present in the hydrogen bond network spanning a tria...
Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site
ab initio path integral molecular dynamics enzyme hydrogen bonding nuclear quantum effects proton delocalization
2016/5/25
Enzymes use protein architectures to create highly specialized structural motifs that can greatly enhance the rates of complex chemical transformations. Here, we use experiments, combined with ab init...
A conserved water-mediated hydrogen bond network defines bosutinib’s kinase selectivity
Humans Water Quinolines Nitriles Aniline Compounds src-Family Kinases Amino Acid Substitution Conserved Sequence Substrate Specificity Hydrogen Bonding
2016/5/25
Kinase inhibitors are important cancer drugs, but they tend to display limited target specificity, and their target profiles are often challenging to rationalize in terms of molecular mechanism. Here ...
Quantitative Dissection of Hydrogen Bond-Mediated Proton Transfer in the Ketosteroid Isomerase Active Site
active site environment computational modeling enzyme catalysis protein electrostatics protein semisynthesis
2016/5/25
Hydrogen bond networks are key elements of protein structure and function but have been challenging to study within the complex protein environment. We have carried out in-depth interrogations of the ...