1.
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We demonstrate the feasibility of using a stochastic solver, full configuration interaction quantum Monte Carlo with the initiator approximation (i-FCIQMC), to converge f [...]
11 April 2024 |
Chemistry |
Article |
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2.
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Although the structural rearrangement of the membrane-bound matrix (MA) protein trimers upon HIV-1 maturation has been reported, the consequences of MA maturation on the [...]
09 January 2024 |
Chemistry |
Article |
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3.
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Nuclear import and uncoating of the viral capsid are critical steps in the HIV-1 life cycle that serve to transport and release genomic material into the nucleus. Viral c [...]
19 January 2024 |
Chemistry |
Article |
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4.
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Specific protein-lipid interactions are critical for viral assembly. We present a molecular dynamics simulation study on the binding mechanism of the membrane targeting d [...]
18 August 2020 |
Chemistry |
Article |
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5.
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Lipid droplets (LDs) are organelles formed in the endoplasmic reticulum (ER) to store triacylglycerol (TG) and sterol esters. The ER protein seipin is key for LD biogenes [...]
18 May 2022 |
Chemistry |
Article |
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6.
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The protonation behavior of zeolite Brønsted acid sites (BAS) in the presence of water is important for the performance of these widely used catalysts. Despite extensive [...]
08 August 2023 |
Chemistry |
Article |
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7.
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The CA (capsid) domain of immature HIV-1 Gag and the adjacent spacer peptide 1 (SP1) play a key role in viral assembly by forming a lattice of CA hexamers, which adapts t [...]
04 January 2021 |
Chemistry |
Article |
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8.
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Viral replication in HIV-1 relies on a fullerene-shaped capsid to transport genetic material deep into the nucleus of an infected cell. Capsid stability is linked to the [...]
01 March 2022 |
Chemistry |
Article |
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9.
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Metal–organic frameworks (MOFs) offer a promising architecture for designing heterogeneous catalysts, in which catalytically active metal centers can be installed on a [...]
21 August 2023 |
Chemistry; Physical Sciences |
Article |
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10.
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Ion mobility spectrometry-mass spectrometry and quantum chemical calculations are used to determine the structures and stabilities of the singly protonated peptide H<s [...]
25 July 2023 |
Chemistry |
Article |
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11.
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Amino acid ionic liquids have received increasing attention as ideal candidates for the CO<sub>2</sub> chemisorption process. However, the underlying molecula [...]
13 July 2023 |
Chemistry |
Article |
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12.
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Microtubules (MTs) are large cytoskeletal polymers, composed of αβ-tubulin heterodimers, capable of stochastically converting from polymerizing to depolymerizing states [...]
26 June 2023 |
Chemistry |
Article |
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13.
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Cells remodel glycerophospholipid acyl chains via the Lands cycle to adjust membrane properties. Membrane-bound O-acyltransferase (MBOAT) 7 acylates lyso-phosphatidylinos [...]
14 June 2023 |
Chemistry |
Article |
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14.
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We present a quantum embedding method for ground and excited states of extended systems that uses multiconfiguration pair-density functional theory (MC-PDFT) with densiti [...]
06 June 2023 |
Chemistry |
Article |
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15.
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Cells store lipids as a reservoir of metabolic energy and membrane component precursors in organelles called lipid droplets (LDs). LD formation occurs in the endoplasmic [...]
05 May 2023 |
Chemistry |
Article |
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16.
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A linker extension strategy for generating metal–organic frameworks (MOFs) with superior moisture-capturing properties is presented. Applying this design approach invol [...]
05 March 2023 |
Chemistry |
Article |
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17.
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The adsorption of simple gas molecules to metal oxide surfaces is a primary step in many heterogeneous catalysis applications. Quantum chemical modeling of these reaction [...]
08 August 2022 |
Chemistry |
Article |
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18.
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Large-scale computational molecular models provide scientists a means to investigate the effect of microscopic details on emergent mesoscopic behavior. Elucidating the re [...]
07 September 2022 |
Chemistry |
Article |
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19.
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The maturation of HIV-1 capsid protein (CA) into a cone-shaped lattice capsid is critical for viral infectivity. CA can self-assemble into a range of capsid morphologies [...]
06 January 2023 |
Chemistry |
Article |
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20.
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Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. [...]
08 November 2022 |
Chemistry |
Article |
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21.
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We have calculated state-averaged complete-active-space self-consistent-field (SA-CASSCF), multiconfiguration pair-density functional theory (MC-PDFT), hybrid MC-PDFT (HM [...]
16 September 2022 |
Chemistry |
Article |
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22.
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SARS-CoV-2 encodes four structural proteins incorporated into virions, spike (S), envelope (E), nucleocapsid (N), and membrane (M). M plays an essential role in viral ass [...]
20 October 2022 |
Chemistry |
Article |
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