QM/MM Methods for Biological Systems

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Enhanced Sampling Techniques in Molecular Dynamics Simulations of Biological Systems (2014, positive): “Hybrid classical/quantum MD simulations allowed the study of enzymatic activity [9] or polarizable molecules in biological membranes [10].”
The ONIOM method: its foundation and applications to metalloenzymes and photobiology (2012, methodology): “(6)], the QM/MM interactions including polarization of the QM part (EQM2−MM(int+pol),model) are described by a lower-level QM method (mainly, SE method) and the internal energy of the model system is corrected from the higher-level QM calculation in vacuum (EQM1(gas),model), which is conceptually ve”
Subsystem density‐functional theory (2014, background): “I,J ZI ZJ |RI − RJ | , (4) which is constant for a fixed geometric structure, J [ρ] is the electron–electron Coulomb repulsion,”
Density functional theory (2009, background): “This is the concept behind quantum mechanics/molecular mechanics (QM/MM) approaches (Senn and Thiel 2007), which are discussed by Batista and”