Zobrazeno 1 - 10 of 26 pro vyhledávání: '"Buddhadev Maiti"'
1
SARS-COV-2 Spike Protein Fragment eases Amyloidogenesis of α-Synuclein
Autor: Andrew D. Chesney, Buddhadev Maiti, Ulrich H. E. Hansmann
Parkinson’s Disease is accompanied by presence of amyloids in the brain formed of α-synuclein chains. Correlation between COVID-19 and the onset of Parkinson’s disease let to the idea that amyloidogenic segments in SARS-COV-2 proteins can induce
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::abcb6dc578f5643f7bd933a1ed1e2cb3
https://doi.org/10.1101/2023.05.06.539715
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2
Human Amylin in the Presence of SARS-COV-2 Protein Fragments
Autor: Andrew D. Chesney, Buddhadev Maiti, Ulrich H.E. Hansmann
Publikováno v: bioRxiv
Covid-19 can lead to the onset of type-II diabetes which is associated with aggregation of islet amyloid polypeptides, also called amylin. Using molecular dynamics simulations, we investigate how the equilibrium, between amylin monomers in its functi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d2ab2c9ef47493780e9c3a529a12c82
https://doi.org/10.1101/2023.01.30.526275
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3
Electronic Spectra of C60 Films Using Screened Range Separated Hybrid Functionals
Autor: Barry D. Dunietz, Huseyin Aksu, Chandrima Chakravarty, Buddhadev Maiti
Publikováno v: The Journal of Physical Chemistry A. 125:7625-7632
We study computationally the electronic spectra of C60 thin films using the recently developed density functional theory (DFT) framework combining a screened range separated hybrid (SRSH) functional with a polarizable continuum model (PCM). The SRSH-
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::efbc0eee64731c99c549d5d6cb30c03a
https://doi.org/10.1021/acs.jpca.1c04908
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4
On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase Charge-Transfer Rates
Autor: Margaret S. Cheung, Buddhadev Maiti, Barry D. Dunietz, Xiang Sun, Jaebeom Han, Pengzhi Zhang, Eitan Geva, Huseyin Aksu
Publikováno v: Journal of Chemical Theory and Computation. 16:6481-6490
We present a comprehensive analysis of the interplay between the choice of an electronic structure method and the effect of using polarizable force fields vs. nonpolarizable force fields when calculating solution-phase charge-transfer (CT) rates. The
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c86331a834abed86f78587bf1fd95377
https://doi.org/10.1021/acs.jctc.0c00796
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5
Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT
Autor: Buddhadev Maiti, Khadiza Begam, Srijana Bhandari, Barry D. Dunietz
Publikováno v: Journal of Chemical Theory and Computation. 16:3287-3293
Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT) to u
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a27420d021193485a1ec4517ee90f1c6
https://doi.org/10.1021/acs.jctc.0c00086
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7
Enhancing charge mobilities in selectively fluorinated oligophenyl organic semiconductors: a design approach based on experimental and computational perspectives
Autor: Kunlun Wang, Barry D. Dunietz, Scott D. Bunge, Buddhadev Maiti, Robert J. Twieg, Srijana Bhandari
Publikováno v: Journal of Materials Chemistry C. 7:3881-3888
Fluorination can be used to tune optoelectronic properties at the molecular level. A series of oligophenyls with various difluorinations of the phenyl rings has been synthesized, crystalized, structurally resolved and computationally analyzed for cha
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1a1abbdcd91d6225a6d68afa4b63cb7b
https://doi.org/10.1039/c8tc06517a
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8
Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C60 Organic Photovoltaic System
Autor: Barry D. Dunietz, Eitan Geva, Pengzhi Zhang, Margaret S. Cheung, Srijana Bhandari, Huseyin Aksu, Xiang Sun, Buddhadev Maiti, Jacob Tinnin
Publikováno v: Physical Review Applied. 13
The arrangement of organic molecules at the donor-acceptor interface in an organic photovoltaic (OPV) cell can have a strong effect on the generation of charge carriers and thereby cell performance. In this paper, we report the molecular-level explor
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d45f606675963299413b4056631a7cc0
https://doi.org/10.1103/physrevapplied.13.054075
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10
What Is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective
Autor: Zhi-Qiang You, Mintu Porel, Zilong Zheng, Buddhadev Maiti, Chi Hung Chuang, Barry D. Dunietz, John M. Herbert, Vaidhyanathan Ramamurthy, Clemens Burda, Srijana Bhandari
Publikováno v: The Journal of Physical Chemistry C. 121:15481-15488
Encapsulation of dye molecules is used as a means to achieve charge separation across different dielectric environments. We analyze the absorption and emission spectra of several coumarin molecules that are encapsulated within an octa-acid dimer form
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::717c277f7d31e8e56f022955210e6ce5
https://doi.org/10.1021/acs.jpcc.7b05522
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