Solvent effect on hydrogen bonded Tyr⋯Asp⋯Arg triads: Enzymatic catalyzed model system

Yan, Shihai; Yao, Lishan; Kang, Baotao; Lee, Jin Yong

doi:10.1016/j.compbiolchem.2016.10.013

Cited by 6 publications

(3 citation statements)

References 36 publications

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“…High precision and low computational cost demonstrated by density functional theory (DFT) with hybrid Becke three-parameter Lee-Yang-Parr (B3LYP) exchange correlation function, successfully describes large free radicals [39,40] and hydrogen bonding complexes. [41,42] Structural optimization was performed using a Gaussian 09 program suite employing the B3LYP function with the 6-31G (d) basis set. Subsequently, vibrational frequency calculations were performed at the same level to confirm the optimized stationary points as local minima or transition states on the potential energy surfaces (PESs).…”

Section: Computational Detailsmentioning

confidence: 99%

“…It is one of the most commonly used methods in the fields of condensed matter physics, computational materials, and computational chemistry. High precision and low computational cost demonstrated by density functional theory (DFT) with hybrid Becke three‐parameter Lee‐Yang‐Parr (B3LYP) exchange correlation function, successfully describes large free radicals and hydrogen bonding complexes . Structural optimization was performed using a Gaussian 09 program suite employing the B3LYP function with the 6–31G (d) basis set.…”

Section: Computational Detailsmentioning

confidence: 99%

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Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride

Liu

Hai

et al. 2019

ChemNanoMat

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Doped nanomaterials show extremely high atom efficiency, low cost, high stability and activity for CO oxidation, bridging the gap between homogeneous and heterogeneous catalysis. The catalytic mechanism of CO oxidation on three‐silicon‐doped h‐BN is reported. The adsorption of O2 is more advantageous than CO. The electron transfer from the dopant activates the adsorbed O2 and initiates the following CO oxidation. The oxidation process includes O2 adsorption, electron transfer, CO adsorption, oxygen transfer, and CO2 desorption. The energy barriers for the generation of two CO2 molecules in N vacancy dopant are 0.50 and 0.33 eV, respectively. The enhanced catalytic performance indicates that three‐silicon‐doped h‐BN has potential applications to fabricate low cost and high activity BN‐based metal‐free catalysts.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride

Liu

Hai

et al. 2019

ChemNanoMat

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“…Based on the forces of interaction involved, intermacromolecular complexes can be categorized into the following four distinct classes ( Figure 1 ): Polyelectrolyte complexes [ 17 , 18 , 19 , 20 ]; Complexes of hydrogen bonds [ 12 , 21 , 22 , 23 ]; Stereocomplexes [ 6 , 24 , 25 ]; Charge transfer complexes [ 26 , 27 ]. …”

Section: Introductionmentioning

confidence: 99%

Interpolymer Complexes Based on Cellulose Ethers: Application

Keldibekova,

Suleimenova,

Nurgozhina

et al. 2023

Polymers

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Interpolymer complexes based on cellulose ethers have gained significant interest in recent years due to their versatile applications. These complexes are formed by combining different polymers through non-covalent interactions, resulting in stable structures. This article provides an overview of the various fields where IPCs based on cellulose ethers find application. IPCs based on cellulose ethers show great potential in drug delivery systems. These complexes can encapsulate drugs and enable controlled release, making them suitable for sustained drug delivery. They offer advantages in terms of precise dosage and enhanced therapeutic efficacy. Coatings and adhesives also benefit from IPCs based on cellulose ethers. These complexes can form films with excellent mechanical strength and enhanced water resistance, providing durability and protection. They have applications in various industries where coatings and adhesives play a crucial role. In food packaging, IPCs based on cellulose ethers are highly relevant. These complexes can form films with effective barrier properties against oxygen and water vapor, making them ideal for packaging perishable foods. They help extend to shelf life of food products by minimizing moisture and oxygen transfer. Various methods, such as solvent casting, coacervation, and electrostatic complexation, are employed to synthesize IPCs based on cellulose ethers.

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Enhanced Catalytic Oxidation of CO on Sulfur‐Doped Boron Nitride

2019

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Bridging the gap between homogeneous and heterogeneous catalysis, the single-atom catalyst supported on a substrate shows extremely high atom efficiency, low cost, excellent stability, and high activity for CO oxidation. Here, we report the catalytic mechanism of CO oxidation on sulfur-doped h-BN. The chemisorption activates O 2 via electron transfer from sulfur-doped h-BN, inducing a reduction in the bond order of O 2 and lengthening the OÀ O distance. This variation is helpful for the subsequent oxidation of CO. The oxidation process includes O 2 adsorption, electron reorganization, and two instances each of CO adsorption, oxygen transfer, and CO 2 desorption. The first oxygen transfer from O 2 to CO occurs exothermically byÀ 63.8 kcal/mol with a barrier of~12.1 kcal/mol, which is thus the rate-determining step. The significantly enhanced catalytic performance implies that sulfur doping on h-BN should have potential applications in the areas of metal-free catalysts with low cost and high activity.[a] Dr. . The CO oxidation mechanism catalyzed by V B À S and V N À S (Path 1). The primary geometrical parameters and energy variations along the pathway are presented. OA: oxygen adsorption; RO: electron reorganization; CA: CO adsorption; OT: oxygen transfer. Figure 3. The CO oxidation mechanism catalyzed by V B À S and V N À S (Path 2). The primary geometrical parameters and energy variations along the pathway are presented. OA: oxygen adsorption; RO: electron reorganization; CA: CO adsorption; OT: oxygen transfer.

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Solvent effect on hydrogen bonded Tyr⋯Asp⋯Arg triads: Enzymatic catalyzed model system

Cited by 6 publications

References 36 publications

Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride

Catalytic Mechanism of CO Oxidation on Three‐Silicon‐Doped Hexagonal Boron Nitride

Interpolymer Complexes Based on Cellulose Ethers: Application

Enhanced Catalytic Oxidation of CO on Sulfur‐Doped Boron Nitride

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