Results 1 to 10 of about 7,655,786 (300)

Ligand Affinities Estimated by Quantum Chemical Calculations [PDF]

Journal of Chemical Theory and Computation, 2010
We present quantum chemical estimates of ligand-binding affinities performed, for the first time, at a level of theory for which there is a hope that dispersion and polarization effects are properly accounted for (MP2/cc-pVTZ) and at the same time effects of solvation, entropy, and sampling are included.
Soderhjelm, Par, Kongsted, Jacob; id_orcid 0000-0002-7725-2164, Ryde, Ulf   +2 more
openaire   +5 more sources

Revisiting the Use of Quantum Chemical Calculations in LogP_{octanol-water} Prediction [PDF]

Molecules, 2023
The partition coefficients of drug and drug-like molecules between an aqueous and organic phase are an important property for developing new therapeutics. The predictive power of computational methods is used extensively to predict partition coefficients
Dipankar Roy, Chandan Patel
doaj   +2 more sources

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species [PDF]

Scientific Data, 2021
Measurement(s) molecule • solid electrolyte interphase Technology Type(s) density functional theory • computational modeling technique Factor Type(s) bond type • charge • spin multiplicity Machine-accessible metadata file describing the reported data ...
Evan Walter Clark Spotte-Smith, Samuel M. Blau, Xiaowei Xie, Hetal D. Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Aslaug Persson   +7 more
doaj   +2 more sources

QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES

Journal of Amasya University the Institute of Sciences and Technology, 2020
HOMO-LUMO energies, hardness, Mulliken, electronic and zero-point energy, Mulliken charges of benzene, fluorobenzene, chlorobenzene, bromobenzene, nitrobenzene, cyanobenzene, trifluoromethyl benzene, ethenylbenzene, di, tri, tetra and penta fluorobenzene
Fatma Kandemirli, Fatma Genç
doaj   +3 more sources

Quantum-Chemical Calculations of Technetium Radiopharmaceuticals

East European Journal of Physics
The synthesis of radiopharmaceuticals is a major task of nuclear medicine, and Technetium-99m (99mTc) has ideal nuclear properties for non-invasive nuclear medical diagnostics by single-photon emission computed tomography (SPECT) – a cheaper method than
K. Vus, V. Trusova, V. Romashyna, U. Malovytsia, O. Zhytniakivska, G. Gorbenko   +5 more
doaj   +2 more sources

Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations

Nanomaterials, 2022
The quantum quasi-docking procedure is used to compare the docking accuracies of two quantum-chemical semiempirical methods, namely, PM6-D3H4X and PM7. Quantum quasi-docking is an approximation to quantum docking.
Alexey Sulimov, Danil Kutov, Ivan Ilin, Vladimir Sulimov   +3 more
doaj   +1 more source

Quantum Chemical Calculation of the Monoaminocarbonic Acids [PDF]

Chemistry and Chemical Technology, 2010
For the first time quantum chemical MNDO method has been used for the calculation of a classical row of monoaminocarbonic acids of glycines, α-alanines, β-alanines, valines, isoleucines, norvalines and γ–aminobutyric acids, leucines and phenylalanines. The optimized geometrical and electronic structure of these compounds has been received.
Babkin, Vladimir, Tsykanov, Andrei, Buzinova, Olga, Zaikov, Gennady, Rahimov, Alexander   +4 more
openaire   +2 more sources

Quantum chemical calculations of nitrosamine activation and deactivation pathways for carcinogenicity risk assessment. [PDF]

Front Pharmacol
Göller AH, Johanssen S, Zalewski A, Ziegler V.   +3 more
europepmc   +2 more sources

Mechanisms of metal-dependent non-redox decarboxylases from quantum chemical calculations

Computational and Structural Biotechnology Journal, 2021
Quantum chemical calculations are today an extremely valuable tool for studying enzymatic reaction mechanisms. In this mini-review, we summarize our recent work on several metal-dependent decarboxylases, where we used the so-called cluster approach to ...
Xiang Sheng, Fahmi Himo
doaj   +1 more source

Quantum chemical and mathematical statistical calculations of phenyltetrazole derivatives as corrosion inhibitors for mild steel in acidic solution: A theoretical approach

Results in Engineering, 2022
The use of organic compounds to prevent the corrosion of mild steel has become widespread in recent years. Among the countless chemical compounds used as possible inhibitors, phenyltrazole derivatives stand out as inexpensive and effective molecules in ...
Anees A. Khadom, Adiba A. Mahmmod
doaj   +1 more source