Results 21 to 30 of about 99,790 (313)

From canonical to unique: extension of a lipophilicity scale of amino acids to non-standard residues [PDF]

Exploration of Drug Science
Aim: The lipophilicity of amino acids plays a crucial role in delineating their physicochemical properties, offering insights into solubility, binding affinity, and bioavailability, properties that are a cornerstone for the use of peptides as therapeutic
Antonio Viayna, Paulina Matamoros, David Blázquez-Ruano, William J. Zamora   +3 more
doaj   +1 more source

Recent Developments of Computational Methods for pK_a Prediction Based on Electronic Structure Theory with Solvation Models

J, 2021
The protonation/deprotonation reaction is one of the most fundamental processes in solutions and biological systems. Compounds with dissociative functional groups change their charge states by protonation/deprotonation. This change not only significantly
Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida   +4 more
doaj   +1 more source

Solvation, Rational Design, and Interfaces: Development of Divalent Electrolytes

Frontiers in Energy Research, 2022
Rechargeable multivalent ion batteries are promising tools to complement current lithium-ion batteries for a future of diverse energy storage needs. Divalent Mg and Ca are attractive candidates for their high crustal abundance, high volumetric anode ...
Noel J. Leon, Noel J. Leon, Mingfu He, Mingfu He, Chen Liao, Chen Liao   +5 more
doaj   +1 more source

EFFECTS OF TEMPERATURE AND PERCENTAGE OF ORGANIC MODIFIER ON RETENTION AND SELECTIVITY IN RP-HPLC USING SOLVATION PARAMETER MODEL [PDF]

Journal of Sciences, Islamic Republic of Iran, 2003
Effects of temperature and percentage of organic modifier were studied on retention and selectivity in RP-HPLC using solvation parameter model. The system constants were determined by multiple linear regression analysis from experimental values in the ...
M.R. Hadjmohammadi
doaj  

A new solvate of clonixin and a comparison of the two clonixin solvates

RSC Advances, 2021
A new solvate of clonixin ( CLX ), a dimethylacetamide (DMA) solvate, has been obtained by crystal growth in DMA.
Yunping Zhoujin, Mingtao Zhang, Sean Parkin, Tonglei Li, Faquan Yu, Sihui Long   +5 more
openaire   +3 more sources

Solvation-Anionic Exchange Mechanism of Solvent Extraction: Enhanced U(VI) Uptake by Tetradentate Phenanthroline Ligands

, 2022
Phenanthroline diamides (L) demonstrated a unique ability to extract uranium from nitric acid solutions into a polar organic solvent forming complexes of 1:2 stoichiometry as tight ion pairs {[UO2LNO3]+[UO2(NO3)3]−} by a novel extraction mechanism, which
Igor P. Gloriozov (555980), Nane A. Avagyan, Alexey O. Gudovannyy, Valentine G. Nenajdenko (1519807), Pavel S. Lemport, Vladimir G. Petrov, Konstantin A. Lyssenko, Svetlana V. Gutorova, Pavel S. Lemport (14290731), Daniil A. Novichkov (14290734), Alexey O. Gudovannyy (14290740), Petr I. Matveev, Yuri A. Ustynyuk (555979), Konstantin A. Lyssenko (1306836), Stepan N. Kalmykov (555981), Nane A. Avagyan (14290737), Vitaly A. Roznyatovsky (2122906), Vladimir G. Petrov (6315890), Vitaly A. Roznyatovsky, Yulia V. Nelyubina (563717), Stepan N. Kalmykov, Yuri A. Ustynyuk, Yulia V. Nelyubina, Daniil A. Novichkov, Igor P. Gloriozov, Valentine G. Nenajdenko, Petr I. Matveev (11461634), Svetlana V. Gutorova (14290728)   +27 more
core   +1 more source

Gradient models in molecular biophysics: progress, challenges, opportunities

Journal of the Mechanical Behavior of Materials, 2013
In the interest of developing a bridge between researchers modeling materials and those modeling biological molecules, we survey recent progress in developing nonlocal-dielectric continuum models for studying the behavior of proteins and nucleic acids ...
Bardhan Jaydeep P.
doaj   +1 more source

Solvation and Aggregation of Meta-Aminobenzoic Acid in Water: Density Functional Theory and Molecular Dynamics Study

Pharmaceutics, 2018
Meta-aminobenzoic acid, an important model system in the study of polymorphism and crystallization of active pharmaceutical ingredients, exist in water in both the nonionic (mABA) and zwitterionic (mABA±) forms.
Etienne Gaines, Devis Di Tommaso
doaj   +1 more source

Chromatin Compaction Multiscale Modeling: A Complex Synergy Between Theory, Simulation, and Experiment

Frontiers in Molecular Biosciences, 2020
Understanding the mechanisms that trigger chromatin compaction, its patterns, and the factors they depend on, is a fundamental and still open question in Biology.
Artemi Bendandi, Artemi Bendandi, Silvia Dante, Syeda Rehana Zia, Alberto Diaspro, Alberto Diaspro, Walter Rocchia   +6 more
doaj   +1 more source

Molecular Recognition and Self-Organization in Life Phenomena Studied by a Statistical Mechanics of Molecular Liquids, the RISM/3D-RISM Theory

Molecules, 2021
There are two molecular processes that are essential for living bodies to maintain their life: the molecular recognition, and the self-organization or self-assembly.
Masatake Sugita, Itaru Onishi, Masayuki Irisa, Norio Yoshida, Fumio Hirata   +4 more
doaj   +1 more source