QM/MM Molecular Dynamics Studies of Metal Binding Proteins

QM/MM Molecular Dynamics Studies of Metal Binding Proteins

Mixed quantum-classical (quantum mechanical/molecular mechanical (QM/MM)) simulations have strongly contributed to providing insights into the understanding of several structural and mechanistic aspects of biological molecules. They played a particularly important role in metal binding proteins, whe...

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Bibliographic Details
Main Authors: Pietro Vidossich, Alessandra Magistrato
Format: Article
Language:English
Published: MDPI AG 2014-07-01
Series:Biomolecules
Subjects:
Car–Parrinello molecular dynamics
QM/MM simulations
enzymatic catalysis
peroxidases
ribozymes
beta-lactamases
alpha-synuclein
transition metals
Online Access:http://www.mdpi.com/2218-273X/4/3/616

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http://www.mdpi.com/2218-273X/4/3/616

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