Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]
, 2016 This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A +3 more
core +2 more sources
Structure, Z′ = 2 Crystal Packing Features of 3-(2-Chlorobenzylidene)-5-(p-tolyl)furan-2(3H)-one
Molecules, 2021 3-(2-Chlorobenzylidene)-5-(p-tolyl)furan-2(3H)-one (1), C18H13ClO2, crystallizes with Z = 8 and Z′ = 2, and the structure at 100 K has orthorhombic (Pna21) symmetry.
Vyacheslav S. Grinev +4 more
doaj +1 more source
Nanomechanical characterization of quantum interference in a topological insulator nanowire [PDF]
, 2019 The discovery of two-dimensional gapless Dirac fermions in graphene and topological insulators (TI) has sparked extensive ongoing research toward applications of their unique electronic properties.
Doh, Yong-Joo +7 more
core +4 more sources
Recovery of Vanadium (V) Oxyanions by a Magnetic Macroporous Copolymer Nanocomposite Sorbent
Metals, 2021 An amino-functionalized magnetic macroporous copolymer of glycidyl methacrylate (GM) and ethylene glycol (E) dimethacrylate (m-poly(GME)-deta) was synthesized, fully characterized, and used to investigate the adsorption of vanadium (V) oxyanions from ...
Ljiljana Suručić +5 more
doaj +1 more source
Optical tracing of multiple charges in single-electron devices [PDF]
, 2014 Single molecules that exhibit narrow optical transitions at cryogenic temperatures can be used as local electric-field sensors. We derive the single charge sensitivity of aromatic organic dye molecules, based on first principles.
Faez, Sanli +2 more
core +3 more sources
The Ukrainian Biochemical Journal, 2017 Based on the analysis of the results obtained by quantum chemical modeling of interaction between reduced glutathione (GSH) and melatonin (MLT) molecules with oxygen radicals (•OH and • OOˉ) it was found that this interaction occured following the acid ...
T. Y. Kuznetsova +3 more
doaj +1 more source
Quantum dynamical effects of vibrational strong coupling in chemical reactivity
Nature Communications, 2023 Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation.
Lachlan P. Lindoy +2 more
doaj +1 more source
Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach. [PDF]
, 2020 Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In modeling second-
Bauman, Nicholas P +3 more
core +1 more source
Modeling electrolytically top gated graphene [PDF]
, 2009 We investigate doping of a single-layer graphene in the presence of electrolytic top gating. The interfacial phenomena is modeled using a modified Poisson-Boltzmann equation for an aqueous solution of simple salt.
A. Abrashkin +28 more
core +3 more sources
Современная наука и инновацииWithin the framework of this work, a quantum chemical substantiation of the enrichment of dairy products with selenium-containing nanoscale systems was carried out using the quantum chemical modeling method in the IQmol molecular editor using the QChem ...
Z. A. Rekhman +4 more
doaj +1 more source