Application of Molecular Recognition Technology to Green Chemistry

Furusho, Yoshiaki; Rahman, Ismail M.M.; Hasegawa, Hiroshi; Izatt, Neil E.

doi:10.1002/9781119009115.ch12

Cited by 3 publications

(1 citation statement)

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“…The formation of host–guest complexes in solution is driven by the same noncovalent forces that steer protein–ligand binding (i.e., hydrogen bonding, electrostatics, van der Waals, etc. ), which makes them suitable model systems to explore molecular recognition in solution. − In addition, a number of synthetic hosts were shown to be interesting targets for technological applications, such as chemosensors, biomimetics, solubility enhancers, reaction containers, or drug carriers, − and the design of scaffolds that bind potently and selectively specific families of guests is currently an active research field. , In this context, the development of accurate and efficient numerical approaches to evaluate the binding constant in host–guests may open to the rational design of molecular function(s).…”

Section: Introductionmentioning

confidence: 99%

A Linear Interaction Energy Model for Cavitand Host–Guest Binding Affinities

et al. 2018

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Host-guest systems provide excellent models to explore molecular recognition in solution along with relevant technological applications from drug carriers to chemosensors. Here, we present a linear interaction energy (LIE) model to predict the binding affinity in host-guests with remarkable efficiency and predictive power. Using four host families, including cucurbiturils, octa acids, and β-cyclodextrin, and a large set (49) of chemically diverse guests, we demonstrate that binding-affinity predictions with a root mean square error <1.5 kcal/mol from experiments can be obtained with a few nanoseconds of molecular dynamics. The parameters of the LIE model are shown to be transferable among host-guest families, and the quality of the predictions is essentially force-field independent. Inclusion of the strain energy of the host in the bound state appears to be critically important to improve the quality of the predictions, particularly when the host and the guest have comparable sizes. Unsuccesful predictions for 28 additional highly charged and bulky guests to cucurbit[7]uril indicate future directions for improvement.

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Section: Introductionmentioning

confidence: 99%

A Linear Interaction Energy Model for Cavitand Host–Guest Binding Affinities

et al. 2018

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Selective separation of radionuclides from aqueous matrices using crown Ether: A review

Ripon,

Begum,

Rahman

2024

Microchemical Journal

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Proximity Enhanced Hydrogen Evolution Reactivity of Substitutional Doped Monolayer WS₂

Kang

Lin

Yang

et al. 2021

ACS Appl. Mater. Interfaces

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The development of stable and low-cost catalysts with high reactivity to replace Pt-based ones is the central focus but challenging for hydrogen evolution reaction (HER). The incorporation of single atoms into two-dimensional (2D) supports has been demonstrated as an effective strategy because of the highly active single atomic sites and extremely large surface area of two-dimensional materials. However, the doping of single atoms is normally performed on the surface suffering from low stability, especially in acidic media. Moreover, it is experimentally challenging to produce monolayered 2D materials with atomic doping. Here, we propose a strategy to incorporate single foreign Fe atoms to substitute W atoms in sandwiched two-dimensional WS2. Because of the charge transfer between the doped Fe atom and its neighboring S atoms on the surface, the proximate S atoms become active for HER. Our theoretical prediction is later verified experimentally, showing an enhanced catalytic reactivity of Fe-doped WS2 in HER with the Volmer–Heyrovsky mechanism involved. We refer to this strategy as proximity catalysis, which is expected to be extendable to more sandwiched two-dimensional materials as substrates and transition metals as dopants.

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Application of Molecular Recognition Technology to Green Chemistry

Cited by 3 publications

References 50 publications

A Linear Interaction Energy Model for Cavitand Host–Guest Binding Affinities

A Linear Interaction Energy Model for Cavitand Host–Guest Binding Affinities

Selective separation of radionuclides from aqueous matrices using crown Ether: A review

Proximity Enhanced Hydrogen Evolution Reactivity of Substitutional Doped Monolayer WS₂

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Application of Molecular Recognition Technology to Green Chemistry

Cited by 3 publications

References 50 publications

A Linear Interaction Energy Model for Cavitand Host–Guest Binding Affinities

A Linear Interaction Energy Model for Cavitand Host–Guest Binding Affinities

Selective separation of radionuclides from aqueous matrices using crown Ether: A review

Proximity Enhanced Hydrogen Evolution Reactivity of Substitutional Doped Monolayer WS2

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Product

Resources

About

Proximity Enhanced Hydrogen Evolution Reactivity of Substitutional Doped Monolayer WS₂