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Termodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments
explicit and implicit solvation models. Combination of gas phase results with the results obtained from the different solvation models through an appropriate......
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Muscimol hydration and vibrational spectroscopy - The impact of explicit and implicit water
muscimol with water. Two approaches for the water solvent are applied the explicit and the implicit. The muscimol-water clusters were obtained by the molecular dynamics simulations and the first solvation shell was kept fo...
Physical chemistry
- 2022 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Trends in the stability of covalent dative bonds with variable solvent polarity depend on the charge transfer in the Lewis electron-pair system
dynamics (MD) simulations based on an explicit solvent model, which is considered more reliable, to verify the results obtained with a continuous solvent model.. As a result, the solvation energy of the complex be...
Inorganic and nuclear chemistry
- 2023 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
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Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study
conformation and thus an explicit solvent model is necessary for a proper descriptionHydrogenoxalate (charge - 1) and oxalate (charge - 2) anions and their solvated calculations in gas phase, in implicit solvent a...
EE - Mikrobiologie, virologie
- 2016 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest
In this work we investigate the performance of the DFT method, augmented with an empirical dispersion function (DFT-D), paired with the PCM implicit solvation model, for the computation of noncovalent interaction energies o...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches
. The solvation free energies were calculated by popular implicit solvent models basedThe accuracy and performance of implicit solvent methods for solvation free as on molecular mechanical (MM) point-charg...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
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Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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Determination of Amino Acids' pK a: Importance of Cavity Scaling within Implicit Solvation Models and Choice of DFT Functionals
with four kinds of implicit solvation models when additional attention is paid of DFT functionals and PCM solvation models on the accuracy of pK(a) evaluations solvation energy. The best mode...
Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
- 2024 •
- Jimp •
- Link
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Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
Defining explicitation in translation
The paper discusses problems in defining explicitation (and implicitation is the connection between explicitation/implicitation and specification/generalization,which focus of the paper is the borderline between
AI - Jazykověda
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Explicitness and Implicitness in Professional Discourse
The article focuses on premodification as an effective means of explicit description of reality and the role of specific professional knowledge necessary to decode the implicit information. The authors approach explicitness...
AI - Jazykověda
- 2013 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact
were used to study the effects of explicit solvent models on the conformational behavior and solvation of two oligopeptide solutes: alpha-helical EK-peptide (14 amino explicit solvent models (TIP3P, TIP4P...
CF - Fyzikální chemie a teoretická chemie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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