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  1. Article ; Online: Introduction to Computational and Theoretical Studies Focused on Self-Assembly and Molecular Organization.

    Escobedo, Fernando A / Haji-Akbari, Amir / Sharma, Sumit

    Journal of chemical theory and computation

    2024  Volume 20, Issue 4, Page(s) 1503–1504

    Language English
    Publishing date 2024-02-27
    Publishing country United States
    Document type Editorial
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.4c00147
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Determination of Equilibrium Adsorbed Morphologies of Surfactants at Metal-Water Interfaces Using a Modified Umbrella Sampling-Based Methodology.

    Singh, Himanshu / Sharma, Sumit

    Journal of chemical theory and computation

    2022  Volume 18, Issue 4, Page(s) 2513–2520

    Abstract: Surfactants adsorb to metal-water interfaces in various morphologies, including self-assembled monolayers (SAMs), cylindrical and spherical micelles, or hemimicelles. Current molecular simulation methods are unable to efficiently sample the formation of ... ...

    Abstract Surfactants adsorb to metal-water interfaces in various morphologies, including self-assembled monolayers (SAMs), cylindrical and spherical micelles, or hemimicelles. Current molecular simulation methods are unable to efficiently sample the formation of these morphologies because of the large diffusive/energetic barriers. We introduce a modified umbrella sampling-based methodology that allows sampling of these morphologies from any initial configuration and provides free energy differences between them. Using this methodology, we have studied adsorption behavior of cationic [quaternary ammonium (quat) of 4 and 12 carbon long alkyl tails], uncharged [decanethiol], and anionic [phosphate monoester] surfactants and their mixtures at a gold-water interface. We find that while Coulombic repulsion between the charged head groups of quat-4 limits their adsorption to a sparse layer, stronger hydrophobic interactions between the alkyl tails of quat-12 promote adsorption resulting in a morphology with adsorbed hemispherical micelles sitting atop a monolayer. Decanethiol molecules adsorb in a densely packed bilayer with the molecules standing-up on the surface in the first layer and lying parallel to the surface in the second layer. Cationic and anionic surfactant mixtures display a synergistic adsorption behavior. These results elucidate the role of molecular characteristics in dictating the nature of adsorbed morphologies of surfactants at metal-water interfaces.
    Language English
    Publishing date 2022-03-08
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.2c00078
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Hydration of Linear Alkanes is Governed by the Small Length-Scale Hydrophobic Effect.

    Singh, Himanshu / Sharma, Sumit

    Journal of chemical theory and computation

    2022  Volume 18, Issue 6, Page(s) 3805–3813

    Abstract: Length-scale dependence of the hydrophobic effect is well understood for apolar spherical solutes: for small solutes (diameter, ...

    Abstract Length-scale dependence of the hydrophobic effect is well understood for apolar spherical solutes: for small solutes (diameter,
    MeSH term(s) Alkanes/chemistry ; Hydrophobic and Hydrophilic Interactions ; Solutions ; Thermodynamics ; Water/chemistry
    Chemical Substances Alkanes ; Solutions ; Water (059QF0KO0R)
    Language English
    Publishing date 2022-06-01
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.2c00219
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Understanding the Hydration Thermodynamics of Cationic Quaternary Ammonium and Charge-Neutral Amine Surfactants.

    Singh, Himanshu / Sharma, Sumit

    The journal of physical chemistry. B

    2022  Volume 126, Issue 47, Page(s) 9810–9820

    Abstract: Aqueous solubility and interfacial adsorption of surfactants are important for numerous applications. Using molecular dynamics, we have studied the effect of the type of the polar headgroup (cationic quaternary ammonium and charge-neutral amine) and ... ...

    Abstract Aqueous solubility and interfacial adsorption of surfactants are important for numerous applications. Using molecular dynamics, we have studied the effect of the type of the polar headgroup (cationic quaternary ammonium and charge-neutral amine) and length of the alkyl tail on the hydration free energy of surfactants in infinite dilution. In addition, we have studied the effect of replacing the terminal methyl group of the alkyl tail with a more polar hydroxyl group on the hydration free energy. Quaternary ammonium surfactants have strongly favorable hydration free energies, whereas charge-neutral amine surfactants have unfavorable hydration free energies. The contribution of the quaternary ammonium group in reducing the hydration free energy is estimated to be as large as ∼63
    MeSH term(s) Surface-Active Agents ; Ammonium Compounds ; Amines ; Thermodynamics ; Cations ; Water ; Excipients
    Chemical Substances Surface-Active Agents ; Ammonium Compounds ; Amines ; Cations ; Water (059QF0KO0R) ; Excipients
    Language English
    Publishing date 2022-11-17
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.2c03562
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Facet Selectivity of Cetyltrimethyl Ammonium Bromide Surfactants on Gold Nanoparticles Studied Using Molecular Simulations.

    Faeli Qadikolae, Abolfazl / Sharma, Sumit

    The journal of physical chemistry. B

    2022  Volume 126, Issue 48, Page(s) 10249–10255

    Abstract: We have studied facet selectivity of cetyltrimethyl ammonium bromide (CTAB) surfactants of varying alkyl tail lengths ( ... ...

    Abstract We have studied facet selectivity of cetyltrimethyl ammonium bromide (CTAB) surfactants of varying alkyl tail lengths (C
    MeSH term(s) Cetrimonium ; Gold ; Surface-Active Agents ; Metal Nanoparticles
    Chemical Substances Cetrimonium (Z7FF1XKL7A) ; Gold (7440-57-5) ; Surface-Active Agents ; ammonium bromide (R0JB3224WS)
    Language English
    Publishing date 2022-11-23
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.2c06236
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Stability of Water Confined between Supported Self-Assembled Monolayers.

    Mehrani, Ramin / Sharma, Sumit

    The journal of physical chemistry. B

    2022  Volume 126, Issue 27, Page(s) 5110–5116

    Abstract: We present a thermodynamic argument showing that the evaporation and condensation free-energy barriers of water confined between two hydrophobic self-assembled monolayers (SAMs) vary more gradually with the SAM hydrophobicity as compared to the case of ... ...

    Abstract We present a thermodynamic argument showing that the evaporation and condensation free-energy barriers of water confined between two hydrophobic self-assembled monolayers (SAMs) vary more gradually with the SAM hydrophobicity as compared to the case of water confined between two bare hydrophobic surfaces (no SAMs). We validate our theory by calculating the free-energy profiles of water confined between two SAMs and between two bare surfaces of different hydrophobicities. An implication of our findings is the existence of three regimes of stability of confined water as a function of the hydrophobicity of the SAMs. In comparison to bare planar surfaces with no SAMs, the highly hydrophobic SAMs act to stabilize the liquid state, whereas weakly hydrophobic SAMs stabilize the vapor state of confined water. For intermediate hydrophobicities, the SAMs reduce both the evaporation and the condensation free-energy barriers. These results imply that the effects of SAM hydrophobicity on the behavior of confined water are nontrivial and richer than previously thought.
    MeSH term(s) Hydrophobic and Hydrophilic Interactions ; Thermodynamics ; Water/chemistry
    Chemical Substances Water (059QF0KO0R)
    Language English
    Publishing date 2022-07-05
    Publishing country United States
    Document type Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.2c00588
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article: Stability of Water Confined between Supported Self-Assembled Monolayers

    Mehrani, Ramin / Sharma, Sumit

    Journal of physical chemistry. 2022 July 05, v. 126, no. 27

    2022  

    Abstract: We present a thermodynamic argument showing that the evaporation and condensation free-energy barriers of water confined between two hydrophobic self-assembled monolayers (SAMs) vary more gradually with the SAM hydrophobicity as compared to the case of ... ...

    Abstract We present a thermodynamic argument showing that the evaporation and condensation free-energy barriers of water confined between two hydrophobic self-assembled monolayers (SAMs) vary more gradually with the SAM hydrophobicity as compared to the case of water confined between two bare hydrophobic surfaces (no SAMs). We validate our theory by calculating the free-energy profiles of water confined between two SAMs and between two bare surfaces of different hydrophobicities. An implication of our findings is the existence of three regimes of stability of confined water as a function of the hydrophobicity of the SAMs. In comparison to bare planar surfaces with no SAMs, the highly hydrophobic SAMs act to stabilize the liquid state, whereas weakly hydrophobic SAMs stabilize the vapor state of confined water. For intermediate hydrophobicities, the SAMs reduce both the evaporation and the condensation free-energy barriers. These results imply that the effects of SAM hydrophobicity on the behavior of confined water are nontrivial and richer than previously thought.
    Keywords evaporation ; hydrophobicity ; liquids ; vapors
    Language English
    Dates of publication 2022-0705
    Size p. 5110-5116.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1520-5207
    DOI 10.1021/acs.jpcb.2c00588
    Database NAL-Catalogue (AGRICOLA)

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  8. Article ; Online: Phonon-Engineered Hard-Carbon Nanoflorets Achieving Rapid and Efficient Solar-Thermal Based Water Evaporation and Space-Heating.

    Sah, Ananya / Sharma, Sumit / Saha, Sandip / Subramaniam, Chandramouli

    ACS applied materials & interfaces

    2023  Volume 15, Issue 37, Page(s) 43810–43821

    Abstract: Generation and utilization of green heat produced from solar energy demand broadband absorbers with the elusive combination of strong phonon-driven photon thermalization and, contrastingly, weak phonon-lattice thermal conductivity. Here, we report a new ... ...

    Abstract Generation and utilization of green heat produced from solar energy demand broadband absorbers with the elusive combination of strong phonon-driven photon thermalization and, contrastingly, weak phonon-lattice thermal conductivity. Here, we report a new class of porous, nanostructured hard-carbon florets (NCFs) consisting of isotropically assembled conical microcavities for greater light entrapment and efficient broad-band absorption (95% over 250-2500 nm). Resembling marigolds, the NCF exhibits short-range graphitic order that promotes instantaneous and efficient solar-thermal conversion (η
    Language English
    Publishing date 2023-09-08
    Publishing country United States
    Document type Journal Article
    ISSN 1944-8252
    ISSN (online) 1944-8252
    DOI 10.1021/acsami.3c09078
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: A Compendium of Bioavailability Enhancement

    Sharma, Sumit / Kumari, Neha / Garg, Deepika / Chauhan, Samrat

    Pharmaceutical nanotechnology

    2023  Volume 11, Issue 4, Page(s) 324–338

    Abstract: Background: Bioavailability is the dissimilarity between the total amount of drug exposure to a person and the actual dose received by his body. The difference in bioavailability between formulations of a given drug can have clinical implications.: ... ...

    Abstract Background: Bioavailability is the dissimilarity between the total amount of drug exposure to a person and the actual dose received by his body. The difference in bioavailability between formulations of a given drug can have clinical implications.
    Methods: Poor aqueous solubility, inappropriate partition coefficient, high first-pass metabolism, narrow absorption window, and acidic pH of the stomach are the main reasons behind the low bioavailability of drugs. There are three substantial methods to vanquish these bioavailability issues, namely pharmacokinetic, biological, and pharmaceutical approaches.
    Results: In the pharmacokinetic approach a drug molecule is improved by making alterations in its chemical structure. In the biological approach, the course of administration of the drug is changed; for example, if a drug has very less oral bioavailability, it can be injected as parenteral or some other route if feasible. In the pharmaceutical approach to enhance bioavailability, the physiochemical properties of the drug or formulation are modified. It is cost-effective, less time-consuming, and the risk factor is also minimum. Co-solvency, particle size reduction, hydrotrophy, solid dispersion, micellar solubilisation, complexation, and colloidal drug delivery systems are some of the commonly used methods to enhance the dissolution profiles of drugs via the pharmaceutical approach. Similar to liposomes, niosomes are also vesicular carrier systems but non-ionic surfactants are used instead of phospholipids in their formulation, i.e., their bilayer is comprised of non-ionic surfactants that encircle the aqueous compartment. The niosomes are presumed to raise the bioavailability of poorly water-soluble drugs by increasing their uptake by the M cells present in Peyer's patches of lymphatic tissues of the intestine.
    Conclusion: Niosomal technology has become an attractive method to overcome several limitations due to its various merits like biodegradability, high stability, non-immunogenic nature, low cost, and flexibility to incorporate lipophilic as well as hydrophilic drugs. The bioavailability of many BCS class II and IV drugs has been successfully enhanced using niosomal technology, like Griseofulvin, Paclitaxel, Candesartan Cilexetil, Carvedilol, Clarithromycin, Telmisartan, and Glimepiride. Niosomal technology has also been exploited for brain targeting via nasal delivery for many drugs like Nefopam, Pentamidine, Ondansetron HCl, and Bromocriptine mesylate. Based on this data, it can be concluded that niosomal technology has increased importance in bioavailability enhancement and improving the overall performance of molecules in vitro and in vivo. Thus, niosomal technology holds tremendous potential for scale-up applications, overcoming the drawbacks of conventional dosage forms.
    MeSH term(s) Humans ; Liposomes/chemistry ; Biological Availability ; Drug Delivery Systems ; Water/chemistry ; Technology ; Surface-Active Agents/chemistry
    Chemical Substances Liposomes ; Water (059QF0KO0R) ; Surface-Active Agents
    Language English
    Publishing date 2023-03-09
    Publishing country United Arab Emirates
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 2211-7393
    ISSN (online) 2211-7393
    DOI 10.2174/2211738511666230309104323
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Challenges and advancements in bioprocess intensification of fungal secondary metabolite: kojic acid.

    Sharma, Sumit / Singh, Shikha / Sarma, Saurabh Jyoti

    World journal of microbiology & biotechnology

    2023  Volume 39, Issue 6, Page(s) 140

    Abstract: Kojic acid is a fungal secondary metabolite commonly known as a tyrosinase inhibitor, that acts as a skin-whitening agent. Its applications are widely distributed in the area of cosmetics, medicine, food, and chemical synthesis. Renewable resources are ... ...

    Abstract Kojic acid is a fungal secondary metabolite commonly known as a tyrosinase inhibitor, that acts as a skin-whitening agent. Its applications are widely distributed in the area of cosmetics, medicine, food, and chemical synthesis. Renewable resources are the alternative feedstocks that can fulfill the demand for free sugars which are fermented for the production of kojic acid. This review highlights the current progress and importance of bioprocessing of kojic acid from various types of competitive and non-competitive renewable feedstocks. The bioprocessing advancements, secondary metabolic pathway networks, gene clusters and regulations, strain improvement, and process design have also been discussed. The importance of nitrogen sources, amino acids, ions, agitation, and pH has been summarized. Two fungal species Aspergillus flavus and Aspergillus oryzae are found to be extensively studied for kojic acid production due to their versatile substrate utilization and high titer ability. The potential of A. flavus to be a competitive industrial strain for large-scale production of kojic acid has been studied.
    MeSH term(s) Pyrones/metabolism ; Aspergillus flavus/genetics ; Aspergillus flavus/metabolism ; Amino Acids/metabolism ; Aspergillus oryzae/genetics
    Chemical Substances kojic acid (6K23F1TT52) ; Pyrones ; Amino Acids
    Language English
    Publishing date 2023-03-30
    Publishing country Germany
    Document type Journal Article ; Review
    ZDB-ID 1499109-3
    ISSN 1573-0972 ; 0959-3993
    ISSN (online) 1573-0972
    ISSN 0959-3993
    DOI 10.1007/s11274-023-03587-3
    Database MEDical Literature Analysis and Retrieval System OnLINE

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