Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.
about
Reversible manipulation of the G-quadruplex structures and enzymatic reactions through supramolecular host-guest interactionsPerspective: Quantum mechanical methods in biochemistry and biophysics.Chirality-induced spin polarization places symmetry constraints on biomolecular interactionsUnderstanding in-line probing experiments by modeling cleavage of nonreactive RNA nucleotides.Design of Selenium-Based Chiral Chemical Probes for Simultaneous Enantio- and Chemosensing of Chiral Carboxylic Acids with Remote Stereogenic Centers by NMR Spectroscopy.Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods.Regulation and Plasticity of Catalysis in Enzymes: Insights from Analysis of Mechanochemical Coupling in Myosin.Description of non-covalent interactions in SCC-DFTB methods.The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.Effects of oxidation on the plasmonic properties of aluminum nanoclusters.Recent advances in automated protein design and its future challenges.Halogen bonded supramolecular capsules: a challenging test case for quantum chemical methods.Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and ChallengesDiagnostics of Data-Driven Models: Uncertainty Quantification of PM7 Semi-Empirical Quantum Chemical Method
P2860
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P2860
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications.
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
2016年论文
@zh
2016年论文
@zh-cn
name
Semiempirical Quantum Mechanic ...... and Biochemical Applications.
@en
type
label
Semiempirical Quantum Mechanic ...... and Biochemical Applications.
@en
prefLabel
Semiempirical Quantum Mechanic ...... and Biochemical Applications.
@en
P2093
P2860
P1433
P1476
Semiempirical Quantum Mechanic ...... and Biochemical Applications.
@en
P2093
Anders S Christensen
Marcus Elstner
Tomáš Kubař
P2860
P304
P356
10.1021/ACS.CHEMREV.5B00584
P577
2016-04-13T00:00:00Z
2016-05-11T00:00:00Z