QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions

Firme, Caio Lima; Monteiro, Norberto K.V.; Silva, Sérgio Ruschi Bergamachi

doi:10.1016/j.comptc.2017.04.007

Cited by 28 publications

(9 citation statements)

References 72 publications

(79 reference statements)

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“…NCI analysis is helpful to differentiate the areas of steric repulsions, hydrogen bonding, and van der Waals interactions. 59 , 60 …”

Section: Resultsmentioning

confidence: 99%

“…Noncovalent interaction analysis has been performed, to have a deep understanding of the nature of various types of intermolecular forces (binding interactions) in our newly designed alkali metal doped TGQD complexes. NCI analysis is helpful to differentiate the areas of steric repulsions, hydrogen bonding, and van der Waals interactions. , …”

Section: Resultsmentioning

confidence: 99%

“…NCI analysis is helpful to differentiate the areas of steric repulsions, hydrogen bonding, and van der Waals interactions. 59,60 The three-dimensional NCI isosurfaces of alkali metal doped TGQD isomers are presented in Figure 7. On these isosurfaces, different colors are used to represent various types of interactions.…”

Section: Polarizability and First Hyperpolarizability Analysismentioning

confidence: 99%

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Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials

et al. 2022

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Nanoscale nonlinear optical (NLO) materials have received huge attention of the scientists in current decades because of their enormous applications in optics, electronics, and telecommunication. Different studies have been conducted to tune the nonlinear optical response of the nanomaterials. However, the role of alkali metal (Li, Na, K) doping on triggering the nonlinear optical response of nanomaterials by converting their centrosymmetric configuration into noncentrosymmetric configuration is rarely studied. Therefore, to find a novel of way of making NLO materials, we have employed density functional theory (DFT) calculations, which helped us to explore the effect of alkali metal (Li, Na, K) doping on the nonlinear optical response of tetragonal graphene quantum dots (TGQDs). Ten new complexes of alkali metal doped TGQDs are designed theoretically. The binding energy calculations revealed the stability of alkali metal doped TGQDs. The NLO responses of newly designed complexes are evaluated by their polarizability, first hyperpolarizability (β o ), and frequency dependent hyperpolarizabilities. The Li@r8a exhibited the highest first hyperpolarizability (β o ) value of 5.19 × 10 5 au. All these complexes exhibited complete transparency in the UV region. The exceptionally high values of β o of M@TGQDs are accredited to the generation of diffuse excess electrons, as indicated by NBO analysis and PDOS. NCI analysis is accomplished to examine the nature of bonding interactions among alkali metal atoms and TGQDs. Our results suggest alkali metal doped TGQD complexes as potential candidates for nanoscale NLO materials with sufficient stability and enhanced NLO response. This study will open new doors for making giant NLO response materials for modern hi-tech applications.

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“…NCI analysis is helpful to differentiate the areas of steric repulsions, hydrogen bonding, and van der Waals interactions. 59 , 60 …”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Polarizability and First Hyperpolarizability Analysismentioning

confidence: 99%

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Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials

et al. 2022

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“…3), the RDG method was successfully applied to distinguish the strength and the type of multiple noncovalent interactions in the DES-CELL matrix using the colormapped isosurfaces, where the surfaces are colored on a blue-green-red scale according to the values of sign (l 2 )r, and that is from strong attractive interactions such as H-bonds (blue color) to higher repulsion (red regions), whereas the green regions indicate the electrostatic interactions. 104,105 The reduced density gradient function scatter plot versus the sign (l 2 )r ranging from À0.05 to +0.05 a.u. of the cellulose-DES complex (Fig.…”

Section: Dft-quantum Modelingmentioning

confidence: 99%

Dissolution mechanism of cellulose in a benzyltriethylammonium/urea deep eutectic solvent (DES): DFT-quantum modeling, molecular dynamics and experimental investigation

Azougagh,

Jilal,

Jabir

et al. 2023

Phys. Chem. Chem. Phys.

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“…The large number of occurrences (216 cases or � 14 % of the total) and the corresponding interaction energies, of the same magnitude as secondary hydrogen bonds and dihydrogen contacts, indicate that those interactions are not to be taken as mere curiosities and that they indeed play a role in the stabilization of Alanine dimers. These interactions are seldom mentioned in the scientific literature, [67][68][69][70][71] and thus we analyze them in some detail next.…”

Section: Non Conventional or Exotic Contactsmentioning

confidence: 99%

A Comprehensive Picture of the Structures, Energies, and Bonding in the Alanine Dimers

et al. 2021

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High level quantum mechanical computations and extensive stochastic searches of the potential energy surfaces of the Alanine dimers uncover rich and complex structural and interaction landscapes. A total of 416 strongly bound (up 13.4 kcal mol À 1 binding energies at the DLPNO-CCSD(T)/6-311 + + G(d,p) level corrected by the basis set superposition error and by the zero point vibrational energies over B3LYP-D3 geometries), close energy equilibrium structures were located, bonded via 32 specific types of intermolecular contacts including Y•••HÀ X primary and Y•••HÀ C secondary hydrogen bonds, H•••H dihydrogen contacts, and non conventional antielectrostatic Y dÀ � � �X dÀ interactions. The putative global minimum is triply degenerate, corresponding to the structure of the common dimer of a carboxylic acid. All quantum descriptors of chemical bonding point to a multitude of weak individual interactions within each dimer, whose cumulative effect results in large binding energies and in an attractive fluxional wall of non-covalent interactions in the interstitial region between the monomers.

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QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme – Beyond the most obvious interactions

Cited by 28 publications

References 72 publications

Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials

Deciphering the Role of Alkali Metals (Li, Na, K) Doping for Triggering Nonlinear Optical (NLO) Properties of T-Graphene Quantum Dots: Toward the Development of Giant NLO Response Materials

Dissolution mechanism of cellulose in a benzyltriethylammonium/urea deep eutectic solvent (DES): DFT-quantum modeling, molecular dynamics and experimental investigation

A Comprehensive Picture of the Structures, Energies, and Bonding in the Alanine Dimers

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