Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.
about
Using the fragment molecular orbital method to investigate agonist-orexin-2 receptor interactionsAnion-π Interactions in Flavoproteins Involve a Substantial Charge-Transfer Component.Antiproliferative activity of (η(6)-arene)ruthenacarborane sandwich complexes against HCT116 and MCF7 cell lines.Lone pair-π interactions in biological systems: occurrence, function, and physical origin.Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective.Analyzing relationships between surface perturbations and local chemical reactivity of metal sites: Alkali promotion of O2 dissociation on Ag(111).Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals.Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies.Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations.Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions.Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis.Energy decomposition analysis in an adiabatic picture.Energy decomposition analysis of single bonds within Kohn-Sham density functional theory.Exploring GPCR-Ligand Interactions with the Fragment Molecular Orbital (FMO) Method.A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms.On Atoms-in-Molecules Energies from Kohn-Sham Calculations.Multicenter (FX)n/NH₃ Halogen Bonds (X = Cl, Br and n = 1-5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction.An interacting quantum atom study of model SN 2 reactions (X(-) ···CH3 X, X = F, Cl, Br, and I).Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity.Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers.Computational insights into the S3 transfer reaction: A special case of double group transfer reaction featuring bicyclically delocalized aromatic transition state geometries.Ligand-Substrate Dispersion Facilitates the Copper-Catalyzed Hydroamination of Unactivated Olefins.Trihydroborates and Dihydroboranes Bearing a Pentacoordinated Phosphorus Atom: Double Ring Expansion To Balance the Coordination States.A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands.Lone-pair-π interactions: analysis of the physical origin and biological implications.The nature of intermolecular interactions in pyridinium-anion-β-hexachlorocyclohexane molecular crystals.In silico analysis of interaction pattern switching in ligandreceptor binding in Golgi α-mannosidase II induced by the protonated states of inhibitors.Understanding the reaction mechanism of the oxidative addition of ammonia by (PXP)Ir(i) complexes: the role of the X group.Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study.
P2860
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P2860
Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Energy decomposition analysis ...... ein-drug interaction patterns.
@en
type
label
Energy decomposition analysis ...... ein-drug interaction patterns.
@en
prefLabel
Energy decomposition analysis ...... ein-drug interaction patterns.
@en
P2093
P2860
P356
P1476
Energy decomposition analysis ...... ein-drug interaction patterns.
@en
P2093
Chris-Kriton Skylaris
Maximillian J S Phipps
Thomas Fox
P2860
P304
P356
10.1039/C4CS00375F
P577
2015-04-02T00:00:00Z