Combined Quantum Mechanical and Molecular Mechanical Methods, Volume 712
Jiali Gao, Mark A. Thompson
American Chemical Society, 1998 - Science - 310 pages
Combined quantum mechanical and molecular mechanical methods (QM/MM) are one of the most promising approaches for quantum mechanical calculations of chemical processes in solution and in enzymes. In such a method a relatively small part of the system (e.g., the solute) is analyzed through quantum mechanics and the remainder (e.g., the solvent) is represented through molecular mechanics, thus combining the accuracy of one method with the efficiency of the other. This book provides an in-depth survey of the methods and their applications in chemistry and biochemistry.
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Quantum MechanicalMolecular Mechanical Approaches
The Geometry of Water in Liquid Water from Hybrid Ab Initio
On the Treatment of Link Atoms in Hybrid Methods
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AIMD angle approximation basis set border atom central fragment charge distribution Chem chemical reactions Chemistry chromophore classical combined QM/MM Comp computational configuration continuum contributions correlation density functional density functional theory density matrix dielectric dipole dual-level effects electronic structure calculation electrostatic enzymatic reactions enzyme equation experimental Figure force field free energy perturbation gas phase geometry optimization Hamiltonian Hartree-Fock hybrid hydrogen bond initio molecular dynamics interactions interface interfragment iteration Karplus kcal/mol Kollman Lett ligands link atom liquid matrix elements MD simulations molecular dynamics molecular mechanics molecular orbital nuclei obtained parameterized parameters Parrinello perturbation Phys polarizability polarization potential energy surface protein proton affinities QM atoms QM region QM/MM QM/MM methods quantum cluster quantum mechanical reaction coordinate reaction field residues self-consistency solvation solvation free energies solvation models solvent subsystem Table theory Truhlar values Warshel water molecule wave function