Results 231 to 240 of about 40,239 (260)

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation

Journal of Chemical Theory and Computation, 2011
We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes. Active site models ranging in size from 27 to 220 atoms are designed, and the barrier and reaction energy of this step are ...
Rong-Zhen, Liao, Jian-Guo, Yu, Fahmi, Himo   +2 more
openaire   +2 more sources

Quantum chemical modeling of the scanning tunneling microscope

Surface Science, 1993
Abstract An approach to the calculation of the tunneling current in STS and STM experiments from the results of quantum chemical atomic cluster calculations, is presented. Essential features of the model are that the final states involved in the expression derived by Tersoff and Hamann, are excited states rather than ionised states, and furthermore ...
P. Badziag, W.S. Verwoerd
openaire   +1 more source

Quantum chemical modelling of thyroid hormone analogues

Journal of Molecular Structure: THEOCHEM, 1997
Abstract The thyroid hormone thyroxine (T4) and its analogues are important factors in regulating a range of physiological processes, among them tissue growth and differentiation. The interaction of the hormone with the transport protein transthyretin (TTR) has been the subject of X-ray studies (A.
Wiesław Nowak, Andrzej Wojtczak
openaire   +1 more source

Quantum chemical modeling bismuth-based clusters

2020
The article presents the results of calculations of the structure and energy parameters of BiN : Bi8, Bi18 , Bi50 , Bi98 , Bi162 bismuth nanoclusters using quantum chemical methods. An extrapolation estimate of the number of atoms in a cluster with a zero band gap is made.
Gribanov, E.N. , Markov, O.I. , Khripunov, Yu.V.   +2 more
openaire   +1 more source

Quantum Chemical Perspective of Coal Molecular Modeling: A Review

Fuel, 2020
Kaushik Sen
exaly  

Modeling Enzymatic Enantioselectivity Using Quantum Chemical Methodology

ACS Catalysis, 2020
Masoud Kazemi, Fahmi Himo, Ferran Planas
exaly  

Quantum computer models a chemical reaction

Physics Today, 2020
openaire   +1 more source

On the Quantum-Chemical Modeling

2013
openaire   +1 more source

Degradation of Di(2-Ethyl Hexyl) Phthalate by Fusarium culmorum: Kinetics, Enzymatic Activities and Biodegradation Pathway Based on Quantum Chemical Modelingpathway Based on Quantum Chemical Modeling

Science of the Total Environment, 2016
Miriam Ahuactzin-Pérez, María C Gutiérrez-Ruiz, Carmen Sánchez   +2 more
exaly  

Quantum Chemical Calculations and Molecular Modeling for Methylene Blue Removal From Water by a Lignin-Chitosan Blend

International Journal of Biological Macromolecules, 2018
Ahmad B Albadarin, Saeed Shirazian, Mashallah Rezakazemi   +2 more
exaly