Atomistic Approaches in Modern Biology

Volume 268 of the series Topics in Current Chemistry pp 173-290


QM/MM Methods for Biological Systems

  • Hans Martin SennAffiliated withMax-Planck-Institut für Kohlenforschung Email author 
  • , Walter ThielAffiliated withMax-Planck-Institut für Kohlenforschung Email author 

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Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus on biomolecular systems. We provide a detailed overview of the methodology of QM/MM calculations and their use within optimization and simulation schemes. A tabular survey of recent applications, mostly to enzymatic reactions, is given.
QM/MM Combined quantum mechanics/molecular mechanics Optimization Molecular dynamics Molecular simulations Free-energy methods Enzymatic mechanisms