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Discovery of novel anticancer candidates based on a combination strategy of synthesis, characterization, biological activity evaluation, consensus docking and molecular modeling
Through the Kabachnic-Fields three-component reaction of 3(2-amino-acetyl)-quinazolin-4(3H)-one, compound III, various aromatic aldehydes, triphenyl...
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Quantum Computing in the Next-Generation Computational Biology Landscape: From Protein Folding to Molecular Dynamics
Modern biological science is trying to solve the fundamental complex problems of molecular biology, which include protein folding, drug discovery,...
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QSAR Approach in Study of Mutagenicity of Aromatic and Heteroaromatic Amines
In this chapter we give an overview on QSAR models for treating the mutagenicity of cyclic amines. An extensive discussion is focused on the...
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Cobalt(ɪɪ) and nickel(ɪɪ) bis(chelate) complexes with (N, O, O)-tridentate azomethine ligands: a quantum chemical study of stereoisomers with hexa-, penta-, and tetracoordinate central atoms
The molecular structures and relative energies of stereoisomers of the Co ɪɪ and Ni ɪɪ bis(chelate) complexes composed of hexa-, penta-, or...
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Modeling Hydrogen Adsorption on a Gold Nanoparticle Applied on a Graphite Substrate with Various Defects
AbstractUsing the method of quantum-chemical modeling of a system of gold nanoparticles on a graphite substrate with various defects, a decrease in...
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Computational modeling and synthesis of lecithin molecularly imprinted polymer for endotoxin removal
Nowadays, the occurrence of endotoxin contamination in several products and environments is ubiquitous as existing endotoxin removal procedures are...
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Quasi-SMILES-Based QSPR/QSAR Modeling
Quantitative structure–property/activity relationships (QSPRs/QSARs) have been used to predict the physicochemical property and biological...
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Computer Modeling of the Mechanisms of Enzymatic Reactions: Lessons from 20 Years of Practice
AbstractThe combined quantum mechanics/molecular mechanics method is most often used to describe the molecular mechanisms of enzymatic reactions. The...
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An Improved Fragmentation Modeling of Aminoacids Under Ionizing Radiation. I. L-Threonine
This work resulted from our observations on the effect of ionizing radiationIonizing radiation on amino acids that was widely debated and interpreted...
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Thermodynamic Modeling of Aqueous Guanidinium Chloride/Sodium l-Aspartate (Na-l-Asp) Mixtures
In the present work, osmotic coefficients of aqueous mixtures of guanidinium chloride (GndmCl) and sodium l -aspartate (Na- l -Asp = (S)-aminobutanedioic...
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Training of Machine Learning Potentials for the Modeling of Nucleation in Graphite
AbstractThe parameterization of machine learning potentials (MLP) for precise characterization of the interaction between carbon atoms in graphite...
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Localization-Delocalization Matrices of Large Systems
In previous chapters, we have demonstrated the extraction of chemical information from molecular structures via the use of Bader’s Quantum Theory of...
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Catalysis of Cumyl Hydroperoxide Decomposition by Calcium Salts and Complexes: A Kinetic Experiment and Quantum Chemical Modeling
AbstractThe kinetic and thermodynamic parameters of the decomposition of cumyl hydroperoxide in a chlorobenzene medium in the presence of calcium...
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LigninGraphs: lignin structure determination with multiscale graph modeling
Lignin is an aromatic biopolymer found in ubiquitous sources of woody biomass. Designing and optimizing lignin valorization processes requires a...
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A neural network-based production process modeling and variable importance analysis approach in corn to sugar factory
Corn to sugar process has long faced the risks of high energy consumption and thin profits. However, it’s hard to upgrade or optimize the process...
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Quantum Chemical Modeling of Electrochemical Consecutive Reduction of Fe(III) Aqua- and Aqua-Hydroxocomplexes
Quantum chemical modeling of Fe(III), Fe(II), and Fe(I) aqua-, aqua-hydroxo-, and aquadihydroxocomplexes is presented. The mechanism of a consecutive...
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Thermal hazard and pyrolysis mechanism investigation using thermal analysis coupled with quantum-chemical DFT simulation for 1-hydroxy-7-azabenzotriazole
1-Hydroxy-7-azabenzotriazole (HOAT) as a key benzotriazole derivative has been widely used in biological, chemical, and pharmaceutical fields....
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Exchange interaction of Mo with 3d and 4d metals in complexes with dithiooxamide: a theoretical modeling
Quantum chemical calculations of the molecular and electronic structure of the complexes [(L) 2 M1 3+ (L)M2 2+ (L) 2 ] 5− (M1 3+ is the Mo ion in the oxidation...
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Hydrazone analogs as DNA gyrase inhibitors and antioxidant agents: Structure-activity relationship and pharmacophore modeling
In this paper, we report the synthesis and the structure–activity relationship study of three hydrazone analogs; the Schiff base hydrazone SBH and 2,...
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Nonempirical Modeling of Interactions of Fe2O2 and Fe2O4 Clusters with H2 and O2 Molecules
AbstractQuantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe 2 O 2 and Fe 2 O 4 clusters...
