A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.

A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.

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http://www.wikidata.org/entity/Q36487775
A hybrid approach to simulation of electron transfer in complex molecular systemsBenchmark Study of the SCC-DFTB Approach for a Biomolecular Proton ChannelMolecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsCharge-dependent many-body exchange and dispersion interactions in combined QM/MM simulationsStabilization of different types of transition states in a single enzyme active site: QM/MM analysis of enzymes in the alkaline phosphatase superfamily.QM/MM free energy simulations: recent progress and challengesMultiscale Multiphysics and Multidomain Models I: Basic Theory.Rationalising pKa shifts in Bacillus circulans xylanase with computational studies.Density functional tight binding: values of semi-empirical methods in an ab initio era.Modeling catalytic promiscuity in the alkaline phosphatase superfamily.Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.QM/MM Analysis of Transition States and Transition State Analogues in Metalloenzymes.Understanding the Catalytic Mechanism and the Nature of the Transition State of an Attractive Drug-Target Enzyme (Shikimate Kinase) by Quantum Mechanical/Molecular Mechanical (QM/MM) Studies.
P2860

A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.

Item
http://www.wikidata.org/entity/Q36487775
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2012 nî lūn-bûn
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2012年の論文
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2012年学术文章
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name
A modified QM/MM Hamiltonian w ...... for highly charged QM regions.
@ast
A modified QM/MM Hamiltonian w ...... for highly charged QM regions.
@en
type
label
A modified QM/MM Hamiltonian w ...... for highly charged QM regions.
@ast
A modified QM/MM Hamiltonian w ...... for highly charged QM regions.
@en
prefLabel
A modified QM/MM Hamiltonian w ...... for highly charged QM regions.
@ast
A modified QM/MM Hamiltonian w ...... for highly charged QM regions.
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P577
P698
P932
P356
P1433
P1476
A modified QM/MM Hamiltonian w ...... for highly charged QM regions.
@en
P2093
P2860
P304
P31
P356
P433
P478
P577
P698
P932