scholarly journals Generalized Ensemble Sampling of Enzyme Reaction Free Energy Pathways

2016 ◽  
pp. 57-74 ◽  
Author(s):  
D. Wu ◽  
M.I. Fajer ◽  
L. Cao ◽  
X. Cheng ◽  
W. Yang
Keyword(s):  
Free Energy ◽  
Enzyme Reaction ◽  
Reaction Free Energy ◽  
Energy Pathways

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

scholarly journals Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways

2017 ◽  
Vol 147 (15) ◽  
pp. 152718 ◽  
Author(s):  
Clark Templeton ◽  
Szu-Hua Chen ◽  
Arman Fathizadeh ◽  
Ron Elber
Keyword(s):  
Free Energy ◽  
Minimum Energy ◽  
Minimum Free Energy ◽  
Rock Climbing ◽  
Global Algorithm ◽  
Energy Pathways

Using estimative reaction free energy to predict splice sites and their flanking competitors

Gene ◽  
2008 ◽  
Vol 424 (1-2) ◽  
pp. 115-120 ◽  
Author(s):  
Hong-Ying Jin ◽  
Liao-Fu Luo ◽  
Li-Rong Zhang
Keyword(s):  
Free Energy ◽  
Splice Sites ◽  
Reaction Free Energy

Reaction free energy surfaces in myosin-actin-ATP systems

Biochemistry ◽  
1976 ◽  
Vol 15 (8) ◽  
pp. 1629-1635 ◽  
Author(s):  
Terrell L. Hill ◽  
Evan Eisenberg
Keyword(s):  
Free Energy ◽  
Reaction Free Energy ◽  
Energy Surfaces

Metabolic flux analysis and fluxomics-driven determination of reaction free energy using multiple isotopes

2020 ◽  
Vol 64 ◽  
pp. 151-160 ◽  
Author(s):  
Jimmy Xu ◽  
Julia Martien ◽  
Cole Gilbertson ◽  
Junyu Ma ◽  
Daniel Amador-Noguez ◽  
...  
Keyword(s):  
Free Energy ◽  
Metabolic Flux Analysis ◽  
Metabolic Flux ◽  
Flux Analysis ◽  
Reaction Free Energy ◽  
Multiple Isotopes

scholarly journals Electronic and spatial control over the formation of transient ion pairs during photoinduced electron transfer between proflavine–amine systems in a subpicosecond time regime

RSC Advances ◽  
2017 ◽  
Vol 7 (25) ◽  
pp. 15149-15157 ◽  
Author(s):  
Chaitrali Sengupta ◽  
Piyali Mitra ◽  
Banabithi Koley Seth ◽  
Debabrata Mandal ◽  
Samita Basu
Keyword(s):  
Physical Chemistry ◽  
Electron Transfer ◽  
Free Energy ◽  
Photoinduced Electron Transfer ◽  
Ion Pairs ◽  
Spatial Control ◽  
Rate Of Reaction ◽  
Reaction Free Energy ◽  
Time Regime

Probing photoinduced electron transfer (PET) in solution in terms of rate of reaction and reaction free energy is a great challenge in physical chemistry.

scholarly journals Molecular mechanisms of cobalt-catalyzed hydrogen evolution

2012 ◽  
Vol 109 (38) ◽  
pp. 15127-15131 ◽  
Author(s):  
Smaranda C. Marinescu ◽  
Jay R. Winkler ◽  
Harry B. Gray
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Free Energy ◽  
Driving Force ◽  
Molecular Mechanisms ◽  
Reactive Intermediates ◽  
Cobalt Complexes ◽  
Resonance Spectroscopy ◽  
Acidic Solutions ◽  
Reaction Free Energy ◽  
Competing Pathways

Several cobalt complexes catalyze the evolution of hydrogen from acidic solutions, both homogeneously and at electrodes. The detailed molecular mechanisms of these transformations remain unresolved, largely owing to the fact that key reactive intermediates have eluded detection. One method of stabilizing reactive intermediates involves minimizing the overall reaction free-energy change. Here, we report a new cobalt(I) complex that reacts with tosylic acid to evolve hydrogen with a driving force of just 30 meV/Co. Protonation of CoI produces a transient CoIII-H complex that was characterized by nuclear magnetic resonance spectroscopy. The CoIII-H intermediate decays by second-order kinetics with an inverse dependence on acid concentration. Analysis of the kinetics suggests that CoIII-H produces hydrogen by two competing pathways: a slower homolytic route involving two CoIII-H species and a dominant heterolytic channel in which a highly reactive CoII-H transient is generated by CoI reduction of CoIII-H.

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