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Article ; Online: Comparative evaluation of the shear bond strength of lithium disilicate veneers using one light-cure and two dual-cure resin cement: An

Mondal, Parthasarathi / Mazumdar, Dibyendu

Journal of conservative dentistry and endodontics

2024 Volume 27, Issue 1, Page(s) 46–50

Abstract: Aim: The present : Materials and methods: Thirty maxillary central incisors (: Statistical analysis: Data obtained were analyzed using the one-way analysis of variance and post hoc Tukey's test at a 5% significance level.: Results: The highest ... ...

Abstract	Aim: The present Materials and methods: Thirty maxillary central incisors ( Statistical analysis: Data obtained were analyzed using the one-way analysis of variance and post hoc Tukey's test at a 5% significance level. Results: The highest SBS was demonstrated by Group C (18.8 ± 0.92 Mpa), followed by Group B (18.4 ± 0.74) Mpa, and the least by Group A (17.4 ± 0.75 MPa). Significant differences were found between Group A, Group B, and Group C, respectively. However, Group B and Group C did not differ significantly from each other. Conclusions: Dual-cure resin cement have higher SBS than the light-cure variants.
Language	English
Publishing date	2024-01-13
Publishing country	India
Document type	Journal Article
ISSN	2950-4708
ISSN (online)	2950-4708
DOI	10.4103/JCDE.JCDE_209_23
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Article ; Online: Do nanoparticles delivered to roots affect plant secondary metabolism? A comprehensive analysis in float seedling cultures of Hypericum perforatum L.

Pradeep, Matam / Saxena, Megha / Mondal, Dibyendu / Franklin, Gregory

Chemosphere

2024 Volume 356, Page(s) 141789

Abstract: Since nanoparticles (NPs) released into the environment from household or industrial wastes and applied directly on plants as agrochemicals can accumulate in the rhizosphere, it is imperative to understand how these NPs affect plant secondary metabolism ... ...

Abstract	Since nanoparticles (NPs) released into the environment from household or industrial wastes and applied directly on plants as agrochemicals can accumulate in the rhizosphere, it is imperative to understand how these NPs affect plant secondary metabolism upon their contact with the roots of intact plants. Here, the effects of Pd, Au, ZnO and Fe
MeSH term(s)	Hypericum/metabolism ; Plant Roots/metabolism ; Seedlings/metabolism ; Secondary Metabolism ; Nanoparticles/chemistry ; Metal Nanoparticles/chemistry ; Chromatography, High Pressure Liquid
Language	English
Publishing date	2024-03-28
Publishing country	England
Document type	Journal Article
ZDB-ID	120089-6
ISSN	1879-1298 ; 0045-6535 ; 0366-7111
ISSN (online)	1879-1298
ISSN	0045-6535 ; 0366-7111
DOI	10.1016/j.chemosphere.2024.141789
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Article ; Online: Fluorenyl-tethered N-heterocyclic carbene (NHC): an exclusive C-donor ligand for heteroleptic calcium and strontium chemistry.

Mondal, Sumana / Sarkar, Subham / Mandal, Chhotan / Mallick, Dibyendu / Mukherjee, Debabrata

Chemical communications (Cambridge, England)

2024 Volume 60, Issue 34, Page(s) 4553–4556

Abstract: Exclusive C-donating ligands are rarely used with kinetically labile heavier alkaline earths (Ca, Sr, Ba). We report herein the aptitude of a combination of NHC with fluorenyl connected by a flexible -( ... ...

Abstract	Exclusive C-donating ligands are rarely used with kinetically labile heavier alkaline earths (Ca, Sr, Ba). We report herein the aptitude of a combination of NHC with fluorenyl connected by a flexible -(CH
Language	English
Publishing date	2024-04-23
Publishing country	England
Document type	Journal Article
ZDB-ID	1472881-3
ISSN	1364-548X ; 1359-7345 ; 0009-241X
ISSN (online)	1364-548X
ISSN	1359-7345 ; 0009-241X
DOI	10.1039/d4cc00397g
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Article ; Online: Noise-independent route toward the genesis of a COMPACT ansatz for molecular energetics: A dynamic approach.

Halder, Dipanjali / Mondal, Dibyendu / Maitra, Rahul

The Journal of chemical physics

2024 Volume 160, Issue 12

Abstract: Recent advances in quantum information and quantum science have inspired the development of various compact, dynamically structured ansätze that are expected to be realizable in Noisy Intermediate-Scale Quantum (NISQ) devices. However, such ansätze ... ...

Abstract	Recent advances in quantum information and quantum science have inspired the development of various compact, dynamically structured ansätze that are expected to be realizable in Noisy Intermediate-Scale Quantum (NISQ) devices. However, such ansätze construction strategies hitherto developed involve considerable measurements, and thus, they deviate significantly in the NISQ platform from their ideal structures. Therefore, it is imperative that the usage of quantum resources be minimized while retaining the expressivity and dynamical structure of the ansatz that can adapt itself depending on the degree of correlation. We propose a novel ansatz construction strategy based on the ab initio many-body perturbation theory that requires no pre-circuit measurement and, thus, remains structurally unaffected by any hardware noise. The accuracy and quantum complexity associated with the ansatz are solely dictated by a pre-defined perturbative order, as desired, and, hence, are tunable. Furthermore, the underlying perturbative structure of the ansatz construction pipeline enables us to decompose any high-rank excitation that appears in higher perturbative orders into the product of various low-rank operators, and it thus keeps the execution gate-depth to its minimum. With a number of challenging applications on strongly correlated systems, we demonstrate that our ansatz performs significantly better, both in terms of accuracy, parameter count, and circuit depth, in comparison to the allied unitary coupled cluster based ansätze.
Language	English
Publishing date	2024-03-25
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0198277
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Article ; Online: Development of a compact Ansatz via operator commutativity screening: Digital quantum simulation of molecular systems.

Mondal, Dibyendu / Halder, Dipanjali / Halder, Sonaldeep / Maitra, Rahul

The Journal of chemical physics

2023 Volume 159, Issue 1

Abstract: Recent advancements in quantum information and quantum technology have stimulated a good deal of interest in the development of quantum algorithms toward the determination of the energetics and properties of many-fermionic systems. While the variational ... ...

Abstract	Recent advancements in quantum information and quantum technology have stimulated a good deal of interest in the development of quantum algorithms toward the determination of the energetics and properties of many-fermionic systems. While the variational quantum eigensolver is the most optimal algorithm in the noisy intermediate scale quantum era, it is imperative to develop compact Ansätze with low-depth quantum circuits that are physically realizable in quantum devices. Within the unitary coupled cluster framework, we develop a disentangled Ansatz construction protocol that can dynamically tailor an optimal Ansatz using the one- and two-body cluster operators and a selection of rank-two scatterers. The construction of the Ansatz may potentially be performed in parallel over multiple quantum processors through energy sorting and operator commutativity prescreening. With a significant reduction in the circuit depth toward the simulation of molecular strong correlation, our dynamic Ansatz construction protocol is shown to be highly accurate and resilient to the noisy circumstances of the near-term quantum hardware.
Language	English
Publishing date	2023-07-05
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0153182
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Article ; Online: Do Ionic Liquids Exhibit the Required Characteristics to Dissolve, Extract, Stabilize, and Purify Proteins? Past-Present-Future Assessment.

Bharmoria, Pankaj / Tietze, Alesia A / Mondal, Dibyendu / Kang, Tejwant Singh / Kumar, Arvind / Freire, Mara G

Chemical reviews

2024 Volume 124, Issue 6, Page(s) 3037–3084

Abstract: Proteins are highly labile molecules, thus requiring the presence of appropriate solvents and excipients in their liquid milieu to keep their stability and biological activity. In this field, ionic liquids (ILs) have gained momentum in the past years, ... ...

Abstract	Proteins are highly labile molecules, thus requiring the presence of appropriate solvents and excipients in their liquid milieu to keep their stability and biological activity. In this field, ionic liquids (ILs) have gained momentum in the past years, with a relevant number of works reporting their successful use to dissolve, stabilize, extract, and purify proteins. Different approaches in protein-IL systems have been reported, namely, proteins dissolved in (
MeSH term(s)	Ionic Liquids/chemistry ; Proteins/chemistry ; Solvents/chemistry ; Water/chemistry ; Polymers
Chemical Substances	Ionic Liquids ; Proteins ; Solvents ; Water (059QF0KO0R) ; Polymers
Language	English
Publishing date	2024-03-04
Publishing country	United States
Document type	Journal Article ; Review
ZDB-ID	207949-5
ISSN	1520-6890 ; 0009-2665
ISSN (online)	1520-6890
ISSN	0009-2665
DOI	10.1021/acs.chemrev.3c00551
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Article ; Online: Machine learning aided dimensionality reduction toward a resource efficient projective quantum eigensolver: Formal development and pilot applications.

Halder, Sonaldeep / Patra, Chayan / Mondal, Dibyendu / Maitra, Rahul

The Journal of chemical physics

2023 Volume 158, Issue 24

Abstract: In recent times, a variety of hybrid quantum-classical algorithms have been developed that aim to calculate the ground state energies of molecular systems on Noisy Intermediate-Scale Quantum (NISQ) devices. Albeit the utilization of shallow depth ... ...

Abstract	In recent times, a variety of hybrid quantum-classical algorithms have been developed that aim to calculate the ground state energies of molecular systems on Noisy Intermediate-Scale Quantum (NISQ) devices. Albeit the utilization of shallow depth circuits in these algorithms, the optimization of ansatz parameters necessitates a substantial number of quantum measurements, leading to prolonged runtimes on the scantly available quantum hardware. Through our work, we lay the general foundation for an interdisciplinary approach that can be used to drastically reduce the dependency of these algorithms on quantum infrastructure. We showcase these pertinent concepts within the framework of the recently developed Projective Quantum Eigensolver (PQE) that involves iterative optimization of the nonlinearly coupled parameters through repeated residue measurements on quantum hardware. We demonstrate that one may perceive such a nonlinear optimization problem as a collective dynamic interplay of fast and slow relaxing modes. As such, the synergy among the parameters is exploited using an on-the-fly supervised machine learning protocol that dynamically casts the PQE optimization into a smaller subspace by reducing the effective degrees of freedom. We demonstrate analytically and numerically that our proposed methodology ensures a drastic reduction in the number of quantum measurements necessary for the parameter updates without compromising the characteristic accuracy. Furthermore, the machine learning model may be tuned to capture the noisy data of NISQ devices, and thus the predicted energy is shown to be resilient under a given noise model.
MeSH term(s)	Machine Learning ; Algorithms
Language	English
Publishing date	2023-06-06
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/5.0155009
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Article ; Online: Directed Evolution of Flavin-Dependent Halogenases for Site- and Atroposelective Halogenation of 3-Aryl-4(3

Snodgrass, Harrison M / Mondal, Dibyendu / Lewis, Jared C

Journal of the American Chemical Society

2022 Volume 144, Issue 36, Page(s) 16676–16682

Abstract: In this study, we engineer a variant of the flavin-dependent halogenase RebH that catalyzes site- and atroposelective halogenation of 3-aryl-4( ... ...

Abstract	In this study, we engineer a variant of the flavin-dependent halogenase RebH that catalyzes site- and atroposelective halogenation of 3-aryl-4(3
MeSH term(s)	Dinitrocresols ; Flavins/metabolism ; Halogenation ; Quinazolinones
Chemical Substances	Dinitrocresols ; Flavins ; Quinazolinones ; 4,6-dinitro-o-cresol (1604ZJR09T) ; 4-hydroxyquinazoline (84JOT4EY5X)
Language	English
Publishing date	2022-08-31
Publishing country	United States
Document type	Journal Article ; Research Support, U.S. Gov't, Non-P.H.S. ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/jacs.2c07422
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Article ; Online: Non-Native Site-Selective Enzyme Catalysis.

Mondal, Dibyendu / Snodgrass, Harrison M / Gomez, Christian A / Lewis, Jared C

Chemical reviews

2023 Volume 123, Issue 16, Page(s) 10381–10431

Abstract: The ability to site-selectively modify equivalent functional groups in a molecule has the potential to streamline syntheses and increase product yields by lowering step counts. Enzymes catalyze site-selective transformations throughout primary and ... ...

Abstract	The ability to site-selectively modify equivalent functional groups in a molecule has the potential to streamline syntheses and increase product yields by lowering step counts. Enzymes catalyze site-selective transformations throughout primary and secondary metabolism, but leveraging this capability for non-native substrates and reactions requires a detailed understanding of the potential and limitations of enzyme catalysis and how these bounds can be extended by protein engineering. In this review, we discuss representative examples of site-selective enzyme catalysis involving functional group manipulation and C-H bond functionalization. We include illustrative examples of native catalysis, but our focus is on cases involving non-native substrates and reactions often using engineered enzymes. We then discuss the use of these enzymes for chemoenzymatic transformations and target-oriented synthesis and conclude with a survey of tools and techniques that could expand the scope of non-native site-selective enzyme catalysis.
MeSH term(s)	Catalysis ; Protein Engineering
Language	English
Publishing date	2023-07-31
Publishing country	United States
Document type	Journal Article ; Review ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S. ; Research Support, N.I.H., Extramural
ZDB-ID	207949-5
ISSN	1520-6890 ; 0009-2665
ISSN (online)	1520-6890
ISSN	0009-2665
DOI	10.1021/acs.chemrev.3c00215
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Article: Expanding the Reactivity of Flavin Dependent Halogenases Toward Olefins via Enantioselective Intramolecular Haloetherification and Chemoenzymatic Oxidative Rearrangements.

Jiang, Yuhua / Mondal, Dibyendu / Lewis, Jared C

ACS catalysis

2022 Volume 12, Issue 21, Page(s) 13501–13505

Abstract: Of the different classes of halogenases characterized to date, flavin dependent halogenases (FDHs) are most associated with site-selective halogenation of electron rich arenes and enol(ate) moieties in the biosynthesis of halogenated natural products. ... ...

Abstract	Of the different classes of halogenases characterized to date, flavin dependent halogenases (FDHs) are most associated with site-selective halogenation of electron rich arenes and enol(ate) moieties in the biosynthesis of halogenated natural products. This capability has made them attractive biocatalysts, and extensive efforts have been devoted to both discovering and engineering these enzymes for different applications. We have established that engineered FDHs can catalyze different enantioselective halogenation processes, including halolactonization of simple alkenes with a tethered carboxylate nucleophile. In this study, we expand the scope of this reaction to include alcohol nucleophiles and a greater diversity of alkene substitution patterns to access a variety of chiral tetrahydrofurans. We also demonstrate that FDHs can be interfaced with ketoreductases to enable halocyclization using ketone substrates in one-pot cascade reactions and that the halocyclization products can undergo subsequent rearrangements to form hydroxylated and halogenated products. Together, these advances expand the utility of FDHs for enantio- and diastereoselective olefin functionalization.
Language	English
Publishing date	2022-10-20
Publishing country	United States
Document type	Journal Article
ISSN	2155-5435
ISSN	2155-5435
DOI	10.1021/acscatal.2c03383
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