Results 31 to 40 of about 153,560 (299)
DFT-analysis of protolytic equivalents of 5-(aryl)-4-(methyl,amino)-1,2,4-triazole-3(2H)-thione
Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki, 2022 The use of modern computer methods in aspects of quantum chemistry and systematic analysis of their results give an idea of the reactivity of organic compounds, as well as to understand the essence of known experimental data, correct predictions, and ...
O. A. Bihdan, N. A. Alk Khalaf
doaj +1 more source
, 2017 We investigate dynamical coupling between water and amino acid side-chain residues in solvation dynamics by selecting residues often used as natural probes, namely tryptophan, tyrosine and histidine, located at different positions on protein surface and ...
Bagchi, Biman +2 more
core +1 more source
Segue Between Favorable and Unfavorable Solvation
, 2007 Solvation of small and large clusters are studied by simulation, considering a range of solvent-solute attractive energy strengths. Over a wide range of conditions, both for solvation in the Lennard-Jones liquid and in the SPC model of water, it is shown
Ashbaugh H. S. +24 more
core +2 more sources
Simple solvation potential for coarse-grained models of proteins [PDF]
, 2006 We formulate a simple solvation potential based on a coarsed-grain representation of amino acids with two spheres modeling the $C_\alpha$ atom and an effective side-chain centroid.
Bhattacharyay, A., Seno, F., Trovato, A.
core +1 more source
Fluphenazine dihydrochloride dimethanol solvate [PDF]
Acta Crystallographica Section E Structure Reports Online, 2012 In the title compound {systematic name: 1-(2-hydroxyethyl)-4-[3-(2-trifluoromethyl-10H-phenothiazin-10-yl)propyl]piperazine-1,4-diium dichloride dimethanol disolvate}, C22H28F3N3OS2+·2Cl−·2CH3OH, the dihedral angle between the planes of the two outer benzene rings of the tricyclic phenothiazine system is 46.91 (13)°.
Joanna Petrus +2 more
openaire +3 more sources
Effects of ion solvation on phase equilibrium and interfacial tension of liquid mixtures [PDF]
, 2011 We study the bulk thermodynamics and interfacial properties of electrolyte solution mixtures by accounting for electrostatic interaction, ion solvation, and inhomogeneity in the dielectric medium in the mean-field framework.
Wang, Rui, Wang, Zhen-Gang
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Grafting Ink for Direct Writing: Solvation Activated Covalent Functionalization of Graphene
Advanced Science, 2022 Covalent functionalization of graphene (CFG) has shown attractive advantages in tuning the electronic, mechanical, optical, and thermal properties of graphene.
Yuanzhi Xia +6 more
doaj +1 more source
, 2011 Using the quasi-exact density-matrix renormalization-group method we calculate the solvation forces in two-dimensional Ising films of thickness L subject to identical algebraically decaying boundary fields with various decay exponents p.
A. Barasiński +5 more
core +1 more source
Structural and dynamical characteristics of mesoscopic H$^+$[H$_2$O]$_n$ clusters [PDF]
, 2007 Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were analyzed: $n=10,$ 21
Burnham +31 more
core +2 more sources
Intravitreal GD2‐Specific Chimeric Antigen Receptor T‐Cell Therapy for Refractory Retinoblastoma
Pediatric Blood &Cancer, EarlyView.ABSTRACT Effective treatments for advanced, treatment‐resistant retinoblastoma (RB) remain limited. GD2‐specific chimeric antigen receptor (CAR) T cells show potent antitumor activity with minimal toxicity but have not previously been evaluated in RB.
Subongkoch Subhadhirasakul +13 more
wiley +1 more source