Results 11 to 20 of about 1,035,532 (286)

Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions. [PDF]

Journal of the American Chemical Society, 2017
The quantum chemical cluster approach is a powerful method for investigating enzymatic reactions. Over the past two decades, a large number of highly diverse systems have been studied and a great wealth of mechanistic insight has been developed using this technique. This Perspective reviews the current status of the methodology.
F. Himo
semanticscholar   +4 more sources

Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis. [PDF]

ChemSusChem, 2017
AbstractThe design of efficient and robust water oxidation catalysts has proven challenging in the development of artificial photosynthetic systems for solar energy harnessing and storage. Tremendous progress has been made in the development of homogeneous transition‐metal complexes capable of mediating water oxidation. To improve the efficiency of the
Rong-zhen Liao, P. Siegbahn
semanticscholar   +4 more sources

Modeling Enzymatic Enantioselectivity using Quantum Chemical Methodology

, 2020
The computational study of enantioselective reactions is a challenging task that requires high accuracy, as very small energy differences have to be reproduced.
X. Sheng, M. Kazemi, Ferran Planas, F. Himo   +3 more
semanticscholar   +2 more sources

QUANTUM-CHEMICAL MODELING BI CLUSTERS [PDF]

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2011
In this paper results of calculations by quantum-chemical methods of structure and power parameters of nanoclusters of bismuth Bi8, Bi18, Bi50, Bi98, Bi162 are presented.
E.N. Gribanov, O.I. Markov, Yu.V. Khripunov   +2 more
doaj   +1 more source

Quantum Chemical Modeling of Three-Component System Cisplatin--Fullerenol--Quinine: HF-3c Quantum Chemical Modeling [PDF]

This study investigates rational approaches to the targeted delivery of chemotherapeuticdrugs, with a focus on cisplatin, and explores methods to enhance their cytotoxic effects.The work presents results from computer modeling of the structural and electroniccharacteristics of quinine, fullerene, and cisplatin.
Dikusar, E. A., Pushkarchuk, A. L., Bezyazychnaya, T. V., Akishina, E. A., Soldatov, A. G., Kuten, S. A., Ermak, D. V., Pivovarchik, T. S., Migas, D. B., Styopin, S. G., Nizovtsev, A. P., Kilin, S. Ya., Kulchitsky, V. A., Mukusheva, G. K., Aliyeva, M. R., Potkin, V. I., Babichev, L. F.   +16 more
openaire   +4 more sources

Towards Quantum-Chemical Modeling of the Activity of Anesthetic Compounds [PDF]

International Journal of Molecular Sciences, 2021
The modeling of the activity of anesthetics is a real challenge because of their unique electronic and structural characteristics. Microscopic approaches relevant to the typical features of these systems have been developed based on the advancements in the theory of intermolecular interactions.
Janusz Cukras, Joanna Sadlej
openaire   +3 more sources

Quantum Chemical Modeling of Hydrogen Bonding in Ionic Liquids [PDF]

Topics in Current Chemistry, 2017
Hydrogen bonding (H-bonding) is an important and very general phenomenon. H-bonding is part of the basis of life in DNA, key in controlling the properties of water and ice, and critical to modern applications such as crystal engineering, catalysis ...
P. Hunt
semanticscholar   +5 more sources

Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems

Chemical reviews, 2019
Multichromophoric biosystems represent a broad family with very diverse members, ranging from light-harvesting pigment–protein complexes to nucleic acids.
F. Segatta, Lorenzo Cupellini, M. Garavelli, B. Mennucci   +3 more
semanticscholar   +4 more sources

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

Journal of Chemical Theory and Computation, 2008
The dehalogenation reaction of haloalcohol dehalogenase HheC from Agrobacterium radiobacter AD1 was investigated theoretically using hybrid density functional theory methods. HheC catalyzes the enantioselective conversion of halohydrins into their corresponding epoxides. The reaction is proposed to be mediated by a catalytic Ser132-Tyr145-Arg149 triad,
Kathrin H, Hopmann, Fahmi, Himo
openaire   +3 more sources

The Quantum Chemical Cluster Approach in Biocatalysis

Accounts of Chemical Research, 2023
Conspectus The quantum chemical cluster approach has been used for modeling enzyme active sites and reaction mechanisms for more than two decades. In this methodology, a relatively small part of the enzyme around the active site is selected as a model ...
X. Sheng, F. Himo
semanticscholar   +2 more sources