Vibrational spectroscopy simulation of solvation effects on the g-quadruplex [PDF]
, 2022 It is commonly believed that solvation of a polar molecule in a polar solvent has the only effect of red shifting all of his spectroscopical features, similarly solvating a polar molecule in a non polar solvent has the opposite effect.
Riccardo Conte +3 more
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AIP Advances, 2022 We have studied the applicability of the sigma enlarging bridge (SEB) correction method to the solvation of polyatomic solute molecules in a Lennard-Jones monatomic solvent using the three dimensional Ornstein–Zernike (3D-OZ) theory. It is found that the
Tatsuhiko Miyata, Yusuke Hikasa
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Biomolecular Recognition Based on 3D Molecular Theory of Solvation [PDF]
Biophysical Journal, 2014 Protein-protein and protein-ligand recognition plays an essential role in many biomolecular processes. Understanding the mechanisms of protein-ligand binding is also crucial for designing new and optimizing existing therapeutic agents, and in different biotechnological applications.
Blinov, Nikolay +4 more
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Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules [PDF]
, 2014 We present four models of solution free-energy prediction for druglike molecules utilizing cheminformatics descriptors and theoretically calculated thermodynamic values.
van Mourik, Tanja +19 more
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A New Insight of Anti‐Solvent Electrolytes for Aqueous Zinc‐Ion Batteries by Molecular Modeling
Small Structures, 2023 Aqueous zinc‐ion batteries (AZIBs) have attracted wide attention for large‐scale energy storage. However, the practical application of AZIBs is limited by the poor reversibility of Zn anodes.
Yilong Zhu +3 more
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DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases
Open Chemistry, 2020 Using the density functional theory (DFT) formalism, we have investigated the properties of some arylsulphonyl indazole derivatives that we studied previously for their biological activity and susceptibility to interactions of azoles. This study includes
Czaja Kornelia +3 more
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A theory for time-dependent solvation structure near solid-liquid interface. [PDF]
, 2012 We propose a theory to describe time-dependent solvation structure near solid-liquid interface. Recently, we have developed two-dimensional-reference interaction site model to describe solvation structure near solid-liquid interface at the equilibrium ...
Hirofumi Sato +3 more
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A Method for Accurately Predicting Solvation Structure [PDF]
, 2020 Accurately predicting the molecular structure of solutions is a fundamental scientific challenge. Using quantum mechanical density functional theory (DFT) to make these predictions is hindered by significant variation depending on which DFT functional is
Xiu Song, Zhao +3 more
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Multiscale theory, modelling, and simulation of hemicellulose and lignin in solution
Condensed Matter PhysicsThis review examines multiscale modelling approaches for cellulose nanocrystals (CNCs) and lignocellulosic plant cell walls, with a focus on hemicellulose and lignin interactions in aqueous environments.
A. Kovalenko
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Optical Absorption of the Antitrypanocidal Drug Benznidazole inWater
Molecules, 2014 UV-vis optical absorption spectra of the antitrypanocidal drug benznidazole solvated in water were measured for various concentrations. The spectra show a prominent peak around 3.80 eV, while deconvolution of the UV-vis optical absorption spectra ...
Eveline M. Bezerra +8 more
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