Results 11 to 20 of about 8,513,580 (281)
Quantum Chemical Modeling of Binuclear Zinc Enzymes [Elektronisk resurs]
, 2008 In the present thesis, the reaction mechanisms of several di-zinc hydrolases have been explored using quantum chemical modeling of the enzyme active sites. The studied enzymes are phosphotriesterase (PTE), aminopeptidase from Aeromonas proteolytica (AAP),
Chen, Shilu, +2 more
core +9 more sources
Modeling stochastic chemical kinetics on quantum computers [PDF]
The Journal of Chemical PhysicsThe Chemical Master Equation (CME) provides a highly accurate yet extremely resource-intensive representation of stochastic chemical reaction networks and their kinetics due to the exponential scaling of its possible states with the number of reacting species.
Tilas Kabengele +3 more
core +4 more sources
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age [PDF]
, 2011 Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules.
Echenique P +36 more
core +18 more sources
The structure of DNA fragments: Quantum-chemical modelling
BBA Advances, 2022 In this review, we analyze and systematize our computational studies of the nucleic acid duplex formations and thermodynamic stability under the different factors of investigation. The proposed structural models of mini-helix contains N nucleobase pairs (N = 3-5); QM structural data suggest that the helical conformations of mini-helix adopt geometrical
Leonid Gorb +2 more
openaire +3 more sources
Pharmaceutics, 2022 Nanosized systems of DOX with antitumor activity on the base of micelle-like particles of amphiphilic thermosensitive copolymers of N-vinylpyrrolidone (VP) with triethylene glycol dimethacrylate (TEGDM), and N-vinylpyrrolidone and methacrylic acid (MAA ...
Svetlana V. Kurmaz +6 more
doaj +1 more source
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles - essential amino acid» was determined using quantum chemical simulation.
A.A. Blinova +5 more
doaj +1 more source
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 In this paper, a computer quantum-chemical simulation of the interaction of selenium nanoparticles with quaternary ammonium compounds was carried out, in which models of molecular complexes, electron density distribution, as well as higher populated and ...
A.V. Blinov +6 more
doaj +1 more source
Modeling and simulating chemical reactions [PDF]
, 2008 Many students are familiar with the idea of modeling chemical reactions in terms of ordinary differential equations. However, these deterministic reaction rate equations are really a certain large-scale limit of a sequence of finer-scale probabilistic ...
Higham, Desmond J.
core +4 more sources
Modelling of conformational change within photosynthetic reaction center of Rb. sphaeroides bacteria [PDF]
Компьютерные исследования и моделирование, 2009 A possible conformational change, which accompanies electron tranport in Rb. sphaeroides photosynthetic reaction center (RC), was studied using quantum-chemical approach.
P. A. Mamonov +3 more
doaj +1 more source
Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry
Nanomaterials, 2020 For a few years now, quantum chemical modeling of materials has experienced a tremendous boost due to the increasing computational power [...]
Jelle Vekeman, Frederik Tielens
doaj +1 more source