scholarly journals Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

2016 ◽  
Vol 7 (2) ◽  
Author(s):  
Sérgio Filipe Sousa ◽  
António J. M. Ribeiro ◽  
Rui P. P. Neves ◽  
Natércia F. Brás ◽  
Nuno M. F. S. A. Cerqueira ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Mechanisms ◽  
Enzymatic Reaction

New insights into the stereospecific reduction by an (S) specific carbonyl reductase from Candida parapsilosis ATCC 7330: experimental and QM/MM studies

2020 ◽  
Vol 10 (17) ◽  
pp. 5925-5934 ◽  
Author(s):  
Sneha Sudhakara ◽  
Chandrasekaran Ramakrishnan ◽  
M. Michael Gromiha ◽  
Anju Chadha
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Mechanisms ◽  
Candida Parapsilosis ◽  
Carbonyl Reductase ◽  
Stereospecific Reduction ◽  
Candida Parapsilosis Atcc 7330 ◽  
Reduction Of Ketones

The quantum mechanics/molecular mechanics study of an (S) specific carbonyl reductase from C. parapsilosis ATCC 7330 showing a dual kinetic response for the reduction of ketones and α-ketoesters suggests different reaction mechanisms for the same.

Computational enzymology: modelling the mechanisms of biological catalysts

2008 ◽  
Vol 36 (1) ◽  
pp. 22-26 ◽  
Author(s):  
Adrian J. Mulholland
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Mechanisms ◽  
Quantitative Comparison ◽  
Atomic Level ◽  
Catalysed Reaction ◽  
Biological Catalysis ◽  
Computational Enzymology ◽  
Insight Into ◽  
Comparison With Experiments

Simulations and modelling [e.g. with combined QM/MM (quantum mechanics/molecular mechanics) methods] are increasingly important in investigations of enzyme-catalysed reaction mechanisms. Calculations offer the potential of uniquely detailed, atomic-level insight into the fundamental processes of biological catalysis. Highly accurate methods promise quantitative comparison with experiments, and reliable predictions of mechanisms, revolutionizing enzymology.

On-the-Fly Determination of Active Region Centers in Adaptive-Partitioning QM/MM

2020 ◽  
Author(s):  
Zenghui Yang
Keyword(s):  
Quantum Mechanics ◽  
Active Region ◽  
Molecular Mechanics ◽  
Active Regions ◽  
Available Energy ◽  
Adaptive Partitioning ◽  
Different Levels

Quantum mechanics/molecular mechanics (QM/MM) methods partition the system into active and environmental regions and treat them with different levels of theory, achieving accuracy and efficiency at the same time. Adaptive-partitioning (AP) QM/MM methods allow on-the-fly changes to the QM/MM partitioning of the system. Many of the available energy-based AP-QM/MM methods partition the system according to distances to pre-chosen centers of active regions. For such AP-QM/MM methods, I develop an adaptive-center (AC) method that allows on-the-fly determination of the centers of active regions according to general geometrical or potential-related criteria, extending the range of application of energy-based AP-QM/MM methods to systems where active regions may occur or vanish during the simulation.

A Conserved Asparagine in a Ubiquitin Conjugating Enzyme Positions the Substrate for Nucleophilic Attack

2018 ◽  
Author(s):  
Walker M. Jones ◽  
Aaron G. Davis ◽  
R. Hunter Wilson ◽  
Katherine L. Elliott ◽  
Isaiah Sumner
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Rates ◽  
Nucleophilic Attack ◽  
Classical Molecular Dynamics ◽  
Ubiquitin Conjugating Enzyme ◽  
Conjugating Enzyme

We present classical molecular dynamics (MD), Born-Oppenheimer molecular dynamics (BOMD), and hybrid quantum mechanics/molecular mechanics (QM/MM) data. MD was performed using the GPU accelerated pmemd module of the AMBER14MD package. BOMD was performed using CP2K version 2.6. The reaction rates in BOMD were accelerated using the Metadynamics method. QM/MM was performed using ONIOM in the Gaussian09 suite of programs. Relevant input files for BOMD and QM/MM are available.

Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching

2007 ◽  
Vol 3 (2) ◽  
pp. 628-639 ◽  
Author(s):  
Patrick Maurer ◽  
Alessandro Laio ◽  
Håkan W. Hugosson ◽  
Maria Carola Colombo ◽  
Ursula Rothlisberger
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Force Fields ◽  
Force Matching
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