Results 31 to 40 of about 86,021 (314)
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.
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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
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Kamlet–Taft Solvation Parameters of Solvate Ionic Liquids
ChemPhysChem, 2016 AbstractThe Kamlet–Taft solvent parameters of solvate ionic liquids (SILs) prepared from lithium salts with glyme and glycol ligands are determined. The dipolarity/polarisibilities (π*) are high, similar to those found in conventional ionic liquids. The H‐bond basicities (β) depend strongly on the anion.
Dr Andrew Dolan +3 more
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Machine Learning Guided Approach for Studying Solvation Environments [PDF]
, 2019 Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum mechanics based cluster-continuum approach for calculating single ion solvation free energies.
Ethan, Henderson +5 more
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Solvation-Shell-Induced Entropic Repulsion and Insights into Solvent Quality of Crystalline Conjugated Polymer Solutions [PDF]
, 2022 Free-energy analysis based on the potential of mean force (PMF) on a representative series of model crystalline conjugated polymers (P3ATs) reveals that while the thermodynamic feature reflected in the well depth of PMFs is practically no different for ...
Chi C. Hua (1484761) +1 more
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Cyclolinopeptide A methanol solvate [PDF]
Acta Crystallographica Section E Structure Reports Online, 2009 Crystals of the title compound, C(57)H(85)N(9)O(9)·CH(4)O, the methanol solvate of a nine peptide polypeptide, cyclo-(Pro-Pro-Phe-Phe-Leu-Ile-Ile-Leu-Val), were obtained after separation of the cyclic peptide from flax oil. The cyclo-linopeptide A (CLP-A) mol-ecules are linked in chains along the a axis by N-H⋯O hydrogen bonds.
J. Wilson Quail +3 more
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Minnesota Solvation Database (MNSOL) version 2012 [PDF]
, 2012 The Minnesota Solvation Database and User Manual is available for download as a .zip file named MNSolDatabase-v2012.The Minnesota Solvation Database consists of a collection of 3037 experimental free energies of solvation or transfer free energies for ...
Chambers, Candee C +8 more
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Influence of the solvent on the stability of bis(terpyridine) structures on graphite
Beilstein Journal of Nanotechnology, 2013 The effect of solvation on the adsorption of organic molecules on graphite at room temperature has been addressed with force-field molecular dynamics simulations.
Daniela Künzel, Axel Groß
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Frontiers in Molecular Biosciences, 2018 The relevance of water molecules for the recognition and the interaction of biomolecules is widely appreciated. In this paper we address the role that water molecules associated to protein complexes play for the functional relevance of residues by ...
Guillaume Brysbaert +2 more
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Aqueous titanium redox flow batteries—State-of-the-art and future potential
Frontiers in Energy Research, 2022 Market-driven deployment of inexpensive (but intermittent) renewable energy sources, such as wind and solar, in the electric power grid necessitates grid-stabilization through energy storage systems Redox flow batteries (RFBs), with their rated power and
Sheikh Imran Uddin Ahmed +5 more
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