QM/MM Methods for Biomolecular Systems
Author:
Publisher
Wiley
Subject
General Chemistry,Catalysis
Reference629 articles.
1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
2. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
3. Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry
4. Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials
5. Computational enzymology
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1. Multiscale calculations reveal new insights into the reaction mechanism between KRASG12C and α, β-unsaturated carbonyl of covalent inhibitors;Computational and Structural Biotechnology Journal;2024-12
2. Computational insights into chemoselectivity of Trans-4-Hydroxy-L-Proline dehydratase HypD;Journal of Catalysis;2024-11
3. Molecular Basis of the Substrate Specificity of Phosphotriesterase from Pseudomonas diminuta: A Combined QM/MM MD and Electron Density Study;Journal of Chemical Information and Modeling;2024-09-10
4. Theoretical Insights into the Catalytic Oxidation of Phenols and Arylamines by Laccases via the Proton-Coupled Electron Transfer Mechanism;The Journal of Physical Chemistry B;2024-09-04
5. BhrPETase catalyzed polyethylene terephthalate depolymerization: A quantum mechanics/molecular mechanics approach;Journal of Hazardous Materials;2024-09
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