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Picking the lock of coordination cage catalysis
The design principles of metallo-organic assembly reactions have facilitated access to
hundreds of coordination cages of varying size and shape. Many of these assemblies …
hundreds of coordination cages of varying size and shape. Many of these assemblies …
Electrostatic basis for enzyme catalysis
Enzymatic reactions play a fundamentally important role in controlling and performing most
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …
life processes. 1-3 Thus, understanding how enzymes work has both fundamental and …
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 …
How enzymes work: analysis by modern rate theory and computer simulations
Advances in transition state theory and computer simulations are providing new insights into
the sources of enzyme catalysis. Both lowering of the activation free energy and changes in …
the sources of enzyme catalysis. Both lowering of the activation free energy and changes in …
Quantum mechanical methods for enzyme kinetics
▪ Abstract This review discusses methods for the incorporation of quantum mechanical
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …
effects into enzyme kinetics simulations in which the enzyme is an explicit part of the model …
Modeling electrostatic effects in proteins
Electrostatic energies provide what is perhaps the most effective tool for structure–function
correlation of biological molecules. This review considers the current state of simulations of …
correlation of biological molecules. This review considers the current state of simulations of …
Mechanisms and free energies of enzymatic reactions
Most enzymatic reactions have very large and remarkably similar apparent second-order
rate constants, kcat/KM, at mean values of about 107 M-1 s-1 with kcat in the range of 10 …
rate constants, kcat/KM, at mean values of about 107 M-1 s-1 with kcat in the range of 10 …
Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods
Combined quantum mechanics/molecular mechanics (QM/MM) methods provide an
accurate and efficient energetic description of complex chemical and biological systems …
accurate and efficient energetic description of complex chemical and biological systems …
Computer simulations of enzyme catalysis: methods, progress, and insights
A Warshel - Annual review of biophysics and biomolecular …, 2003 - annualreviews.org
▪ Abstract Understanding the action of enzymes on an atomistic level is one of the important
aims of modern biophysics. This review describes the state of the art in addressing this …
aims of modern biophysics. This review describes the state of the art in addressing this …
Polarizable force fields: history, test cases, and prospects
A consistent treatment of electrostatic energies is arguably the most important requirement
for the realistic modeling of biological systems. An important part of electrostatic modeling is …
for the realistic modeling of biological systems. An important part of electrostatic modeling is …