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Full-Text Articles in Physical Chemistry
Development And Application Of Combined Quantum Mechanical And Molecular Mechanical Methods, Rui Lai
Development And Application Of Combined Quantum Mechanical And Molecular Mechanical Methods, Rui Lai
Department of Chemistry: Dissertations, Theses, and Student Research
Compromising of computational cost and accuracy, combined quantum mechanical and molecular mechanical (QM/MM) methods are practical methods for studying large molecular systems. The use of induced dipole polarizable force fields can significantly improve the accuracy of MM and QM/MM methods. However, induced dipole models tend to overestimate the polarization energy at short interaction distances. Damping functions can be applied to reduce the over polarization. MM-MM damping schemes have been developed to correct the overestimated polarization between MM atoms; QM-MM damping scheme has not been developed. In this thesis, a QM-MM damping scheme is developed for the damping of the MM …
Implementation And Application Of The Mmff94 Force Field, Hongbo Zhu
Implementation And Application Of The Mmff94 Force Field, Hongbo Zhu
Department of Chemistry: Dissertations, Theses, and Student Research
MMFF94 is implemented for molecular mechanics calculation in the quantum chemistry polarizable force field program (QuanPol). As a general force field for organic molecules, the availability of MMFF94 expends the capability of the QuanPol program. The MMFF94 force field atom type determination and parameter matching methods are established and corresponding program routines are written in the FORTRAN language. In this implementation, the MMFF94 atom types can be determined automatically from the connectivity of the input atoms with no or minimum information of formal charges. This implementation of MMFF94 is validated using the 761 standard tests, thus is a complete implementation. …