Combined Quantum Mechanical and Molecular Mechanical Methods

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Several methods are being developed including algorithms for incorporation of polarization effects in the classical region, treatment of QM/MM boundary across covalent bonds, and inclusion of long-range electrostatic effects in QM/MM calculations.  The generalized hybrid-orbital (GHO) method (JPC, A, 102, 4714, 1998) was developed in collaboration with Dr. Martin Field, Institute of Structural Biology, Grenoble, France, thanks to a joint NSF-CNRS joint grant.

   WB00955_.GIF (255 bytes)    Polarization

   WB00955_.GIF (255 bytes)    Boundary Methods

   WB00955_.GIF (255 bytes)    Long-range Electrostatic Effects

A Self-Learning Guide to QM/MM Methods

        Wb00955_.gif (255 bytes)   Contents

        Wb00955_.gif (255 bytes)   Force Field

        Wb00955_.gif (255 bytes)   Monte Carlo and Molecular Dynamics

        Wb00955_.gif (255 bytes)   Semiempirical Molecular Orbital Methods

        Wb00955_.gif (255 bytes)   Combined QM/MM Methods

        Wb00955_.gif (255 bytes)   Special Topics

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