Chicago Center for Theoretical Chemistry

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Chicago Center for Theoretical Chemistry	23 records found	Search took 0.19 seconds.

1.	Multiple Files Interaction-of-MRI-Contrast-Agent Interaction of MRI Contrast Agent [Gd(DOTA)]<sup>−</sup> with Lipid Membranes: A Molecular Dynamics Study Oliveira, Alexandre C. ; Filipe, Hugo A. L. ; Geraldes, Carlos F. G. C. ; Voth, Gregory A[...] Contrast agents are important imaging probes in clinical MRI, allowing the identification of anatomic changes that otherwise would not be possible. Intensive research on [...] 25 May 2024 \| Chemistry \| Article \| Detailed record - Similar records
2.	Multiple Files Toward-a-Full-Configurational-Accuracy-Calculation-of-an-Arbitrary-Molecule Toward a Full Configurational Accuracy Calculation of an Arbitrary Molecule via Fragment Embedding and a Stochastic Solver Sun, Yi 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 \| Detailed record - Similar records
3.	Multiple Files Molecular-dynamics-simulations-of-HIV-1-matrix-membrane-interactions-at-different-stages-of-viral-maturation Molecular dynamics simulations of HIV-1 matrix-membrane interactions at different stages of viral maturation Banerjee, Puja ; Qu, Kun ; Briggs, John A. G. ; Voth, Gregory A. 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 \| Detailed record - Similar records
4.	Multiple Files hudait-voth-2024-hiv-1-capsid-shape-orientation-and-entropic-elasticity-regulate-translocation-into-the-nuclear-pore HIV-1 capsid shape, orientation, and entropic elasticity regulate translocation into the nuclear pore complex Hudait, Arpa ; Voth, Gregory A. 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 \| Detailed record - Similar records
5.	Multiple Files elife-58621-v2 Binding mechanism of the matrix domain of HIV-1 gag on lipid membranes Monje-Galvan, Viviana ; Voth, Gregory A. 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 \| Detailed record - Similar records
6.	Multiple Files elife-75808-v2 Seipin transmembrane segments critically function in triglyceride nucleation and lipid droplet budding from the membrane Kim, Siyoung ; Chung, Jeeyun ; Arlt, Henning ; Pak, Alexander J. ; Farese Jnr, Robert V. ; Walt[...] 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 \| Detailed record - Similar records
7.	Multiple Files Proton-Dissociation-and-Delocalization-under-Stepwise-Hydration-of-Zeolite-HZSM-5 Proton Dissociation and Delocalization under Stepwise Hydration of Zeolite HZSM-5 Hack, John H. ; Ma, Xinyou ; Chen, Yaxin ; Dombrowski, James P. ; Lewis, Nicholas H. C. ; Li, C[...] 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 \| Detailed record - Similar records
8.	Multiple Files tan-et-al-2021-immature-hiv-1-assembles-from-gag-dimers-leaving-partial-hexamers-at-lattice-edges-as-potential Immature HIV-1 assembles from Gag dimers leaving partial hexamers at lattice edges as potential substrates for proteolytic maturation Tan, Aaron ; Pak, Alexander J. ; Morado, Dustin R. ; Voth, Gregory A. ; Briggs, John A. G. 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 \| Detailed record - Similar records
9.	Multiple Files yu-et-al-2022-strain-and-rupture-of-hiv-1-capsids-during-uncoating Strain and rupture of HIV-1 capsids during uncoating Yu, Alvin ; Lee, Elizabeth M. Y. ; Briggs, John A. G. ; Ganser-Pornillos, Barbie K. ; Pornil[...] 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 \| Detailed record - Similar records
10.	Multiple Files Challenge-of-Small-Energy-Differences-in-Metal–Organic-Framework-Reactivity Challenge of Small Energy Differences in Metal–Organic Framework Reactivity Dohrmann, Noah ; King, Daniel S. ; Gaggioli, Carlo A. ; Gagliardi, Laura 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 \| Detailed record - Similar records
11.	Multiple Files Tautomerization-of-H+KPGG Tautomerization of H<sup>+</sup>KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides Beckett, Daniel ; El-Baba, Tarick J. ; Zhang, Zhichao ; Clemmer, David E. ; Raghavachari, Kr[...] Ion mobility spectrometry-mass spectrometry and quantum chemical calculations are used to determine the structures and stabilities of the singly protonated peptide H^{[...] 25 July 2023 \| Chemistry \| Article \|} Detailed record - Similar records
12.	Multiple Files Elucidating-the-Molecular-Mechanism-of-CO2-Capture-by-Amino-Acid-Ionic-Liquids Elucidating the Molecular Mechanism of CO<sub>2</sub> Capture by Amino Acid Ionic Liquids Yoon, Bohak ; Voth, Gregory A. Amino acid ionic liquids have received increasing attention as ideal candidates for the CO₂ chemisorption process. However, the underlying molecular mechanisms [...] 13 July 2023 \| Chemistry \| Article \| Detailed record - Similar records
13.	Multiple Files Unveiling-the-catalytic-mechanism-of-GTP-hydrolysis-in-microtubules Unveiling the catalytic mechanism of GTP hydrolysis in microtubules Beckett, Daniel ; Voth, Gregory A. 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 \| Detailed record - Similar records
14.	Multiple Files Structure-of-phosphatidylinositol-remodeling-MBOAT7 The structure of phosphatidylinositol remodeling MBOAT7 reveals its catalytic mechanism and enables inhibitor identification Wang, Kun ; Lee, Chia-Wei ; Sui, Xuewu ; Kim, Siyoung ; Wang, Shuhui ; Higgs, Aidan B. ; Baublis, [...] 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 \| Detailed record - Similar records
15.	Multiple Files Density-Matrix-Embedding-Using-Multiconfiguration-Pair-Density-Functional-Theory Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory Mitra, Abhishek ; Hermes, Matthew R. ; Gagliardi, Laura 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 \| Detailed record - Similar records
16.	PDF Structure-and-function-of-lipid-droplet-assembly-complexes Structure and function of lipid droplet assembly complexes Walther, Tobias C. ; Kim, Siyoung ; Arlt, Henning ; Voth, Gregory A. ; Farese, Robert V., Jr[...] 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 \| Detailed record - Similar records
17.	Multiple Files MOF-Linker-Extension-Strategy-for-Enhanced-Atmospheric-Water-Harvesting MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting Hanikel, Nikita ; Kurandina, Daria ; Chheda, Saumil ; Zheng, Zhiling ; Rong, Zichao ; Neumann, [...] 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 \| Detailed record - Similar records
18.	Multiple Files Periodic-Density-Matrix-Embedding-for-CO-Adsorption-on-the-MgO-001-Surface Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface Mitra, Abhishek ; Hermes, Matthew R. ; Cho, Minsik ; Agarawal, Valay ; Gagliardi, Laura 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 \| Detailed record - Similar records
19.	PDF Bottom-up-Coarse-Graining-Principles-and-Perspectives Bottom-up Coarse-Graining: Principles and Perspectives Jin, Jaehyeok ; Pak, Alexander J. ; Durumeric, Aleksander E. P. ; Loose, Timothy D. ; Voth, [...] 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 \| Detailed record - Similar records
20.	Multiple Files Critical-mechanistic-features-of-HIV-1-viral-capsid-assembly Critical mechanistic features of HIV-1 viral capsid assembly Gupta, Manish ; Pak, Alexander J. ; Voth, Gregory A. 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 \| Detailed record - Similar records
21.	Multiple Files Localized-Quantum-Chemistry-on-Quantum-Computers Localized Quantum Chemistry on Quantum Computers Otten, Matthew ; Hermes, Matthew R. ; Pandharkar, Riddhish ; Alexeev, Yuri ; Gray, Stephen K[...] 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 \| Detailed record - Similar records
22.	Multiple Files Large-Scale-Benchmarking-of-Multireference-Vertical-Excitation-Calculations-via-Automated-Active-Space-Selection Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection King, Daniel S. ; Hermes, Matthew R. ; Truhlar, Donald G. ; Gagliardi, Laura 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 \| Detailed record - Similar records
23.	PDF Structure-of-SARS-CoV-2-M-protein-in-lipid-nanodiscs Structure of SARS-CoV-2 M protein in lipid nanodiscs Dolan, Kimberly A. ; Dutta, Mandira ; Kern, David M. ; Kotecha, Abhay ; Voth, Gregory A. ; Broh[...] 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 \| Detailed record - Similar records

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Chicago Center for Theoretical Chemistry

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