A QM / MM simulation study of transamination reaction at the active site of aspartate aminotransferase: Free energy landscape and proton transfer pathways

2020 ◽  
Vol 41 (32) ◽  
pp. 2684-2694
Author(s):  
Sindrila Dutta Banik ◽  
Arindam Bankura ◽  
Amalendu Chandra
Keyword(s):  
Free Energy ◽  
Proton Transfer ◽  
Simulation Study ◽  
Active Site ◽  
Aspartate Aminotransferase ◽  
Energy Landscape ◽  
Free Energy Landscape ◽  
Transamination Reaction

scholarly journals Reaction mechanism of nucleoside 2′-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate

2019 ◽  
Vol 17 (34) ◽  
pp. 7891-7899 ◽  
Author(s):  
Jon del Arco ◽  
Almudena Perona ◽  
Leticia González ◽  
Jesús Fernández-Lucas ◽  
Federico Gago ◽  
...  
Keyword(s):  
Free Energy ◽  
Reaction Mechanism ◽  
Active Site ◽  
Catalytic Mechanism ◽  
Energy Landscape ◽  
Free Energy Landscape ◽  
Reaction Intermediate ◽  
Oxocarbenium Ion

The all-atom catalytic mechanism of a nucleoside 2′-deoxyribosyltransferase within its active site using QM/MM methods supports an oxocarbenium species as the reaction intermediate.

Determination of Base Flipping Free Energy Landscapes from Nonequilibrium Stratification

2019 ◽  
Author(s):  
Xiaohui Wang ◽  
Zhaoxi Sun
Keyword(s):  
Free Energy ◽  
Energy Landscape ◽  
Sampling Technique ◽  
Umbrella Sampling ◽  
Energy Simulation ◽  
Nonlinear Dependence ◽  
Free Energy Landscape ◽  
Convergence Criterion ◽  
Base Flipping ◽  
Convergence Behavior

<p>Correct calculation of the variation of free energy upon base flipping is crucial in understanding the dynamics of DNA systems. The free energy landscape along the flipping pathway gives the thermodynamic stability and the flexibility of base-paired states. Although numerous free energy simulations are performed in the base flipping cases, no theoretically rigorous nonequilibrium techniques are devised and employed to investigate the thermodynamics of base flipping. In the current work, we report a general nonequilibrium stratification scheme for efficient calculation of the free energy landscape of base flipping in DNA duplex. We carefully monitor the convergence behavior of the equilibrium sampling based free energy simulation and the nonequilibrium stratification and determine the empirical length of time blocks required for converged sampling. Comparison between the performances of equilibrium umbrella sampling and nonequilibrium stratification is given. The results show that nonequilibrium free energy simulation is able to give similar accuracy and efficiency compared with the equilibrium enhanced sampling technique in the base flipping cases. We further test a convergence criterion we previously proposed and it comes out that the convergence behavior determined by this criterion agrees with those given by the time-invariant behavior of PMF and the nonlinear dependence of standard deviation on the sample size. </p>

The Perturbed Free Energy Landscape: Linking Ligand Binding to Biomolecular Folding

ChemBioChem ◽  
2020 ◽  
Author(s):  
fareed aboul-ela ◽  
Abdallah S Abdelsatter ◽  
Youssef Mansour
Keyword(s):  
Free Energy ◽  
Ligand Binding ◽  
Energy Landscape ◽  
Free Energy Landscape
Sign in / Sign up

Export Citation Format

Share Document