منابع مشابه
Enhanced semiempirical QM methods for biomolecular interactions
Recent successes and failures of the application of 'enhanced' semiempirical QM (SQM) methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) and hydrogen-bond (H) correction terms. We find that the accuracy of SQM-DH methods for non-covalent interactions is very often reported to be comparable to dispersion-corrected density functional theory (DFT-D), while com...
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Two new semiempirical methods employing a Pairwise Distance Directed Gaussian modification have been developed: PDDG/PM3 and PDDG/MNDO; they are easily implemented in existing software, and yield heats of formation for compounds containing C, H, N, and O atoms with significantly improved accuracy over the standard NDDO schemes, PM5, PM3, AM1, and MNDO. The PDDG/PM3 results for heats of formatio...
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Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the standard MNDO model by explicitly including additional interactions into the Fock matrix in an approximate manner (Pauli repulsion, penetration effects, and core-valence interactions), which yields systematic improvements both for ground-state and excited-state properties. In this Article, we describe the underl...
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For large reactive systems, the calculation of energies can be simplified by treating the active part with a high-level quantum mechanical ~QM! ~ab initio or density functional! approach and the environment with a less sophisticated semiempirical ~SE! approach, as an improvement over the widely used hybrid quantum mechanical/molecular mechanical ~QM/MM! methods. An example is the interaction be...
متن کاملImprovement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods
Neglect of diatomic differential overlap (NDDO) and self-consistent density-functional tight-binding (SCC-DFTB) semiempirical models commonly employed in combined quantum mechanical/molecular mechanical simulations fail to adequately describe the deoxyribose and ribose sugar ring puckers. This failure limits the application of these methods to RNA and DNA systems. In this work, we provide bench...
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ژورنال
عنوان ژورنال: WIREs Computational Molecular Science
سال: 2013
ISSN: 1759-0876,1759-0884
DOI: 10.1002/wcms.1161