Results 71 to 80 of about 819,250 (296)

AbraLlama: Predicting Abraham Model Solute Descriptors and Modified Solvent Parameters Using Llama

Liquids
This study explores the application of fine-tuned large language models for predicting physicochemical properties, specifically focusing on Abraham model solute descriptors (E, S, A, B, V) and modified solvent parameters (e0, s0, a0, b0, v0).
Andrew S. I. D. Lang, Youngmin Lee
doaj   +1 more source

ION SOLVATION IN SALTS OF BIOLOGICALLY IMPORTANT RARE EARTH METALS WITH AQUEOUS SUGAR ALCOHOL (SORBITOL) MIXED-SOLVENT SYSTEMS

Journal of Taibah University for Science, 2017
Acoustic investigations have examined the salts of rare earth metals, such as lanthanum(III) chloride, in sorbitol-water mixed solvent systems of different concentrations at 303.15 K temperature and 1 atmospheric pressure.
Jayanta Kumar Dash, Susmita Kamila
doaj   +1 more source

Parameters Affecting the Accelerated Solvent Extraction of Polymeric Samples

Analytical Chemistry, 1997
Accelerated solvent extraction (ASE) is applied for the extraction of monomers and oligomers from polymeric samples. Two polymers, nylon-6 and poly(1,4-butylene terephthalate), are selected as the model samples. The kinetics of mass transfer in ASE of polymeric samples are discussed.
Lou, X.W., Janssen, J.G.M., Cramers, C.A.M.G.   +2 more
openaire   +1 more source

Tau acetylation at K331 has limited impact on tau pathology in vivo

FEBS Letters, EarlyView.
We mapped tau post‐translational modifications in humanized MAPT knock‐in mice and in amyloid‐bearing double knock‐in mice. Acetylation within the repeat domain, particularly around K331, showed modest increases under amyloid pathology. To test functional relevance, we generated MAPTK331Q knock‐in mice.
Shoko Hashimoto, Yukio Matsuba, Mika Takahashi, Takaomi C. Saido   +3 more
wiley   +1 more source

Structural fluctuations and quantum transport through DNA molecular wires: a combined molecular dynamics and model Hamiltonian approach

, 2009
Charge transport through a short DNA oligomer (Dickerson dodecamer) in presence of structural fluctuations is investigated using a hybrid computational methodology based on a combination of quantum mechanical electronic structure calculations and ...
, , , Felice R D, G Cuniberti, Haken H, M Elstner, Mahan G D, P B Woiczikowski, Porath D, R Caetano, R Gutiérrez, T Kubar, Weiss U   +13 more
core   +1 more source

Calpain small subunit homodimerization is robust and calcium‐independent

FEBS Letters, EarlyView.
Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

Determining an Efficient Solvent Extraction Parameters for Re-Refining of Waste Lubricating Oils [PDF]

Mehran University Research Journal of Engineering and Technology, 2012
Re-refining of vehicle waste lubricating oil by solvent extraction is one of the efficient and cheapest methods. Three extracting solvents MEK (Methyl-Ethyl-Ketone), 1-butanol, 2-propanol were determined experimentally for their performance based on ...
Hassan Ali Durrani, Muhammed Ibrahim Panhwar, Rafique Akthar Kazi   +2 more
doaj  

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution

, 2005
The electrostatic continuum solvent model developed by Fattebert and Gygi is combined with a first-principles formulation of the cavitation energy based on a natural quantum-mechanical definition for the surface of a solute.
Claverie P., Damián A. Scherlis, François Gygi, Jean-Luc Fattebert, Klamt A., Levine I. N., Matteo Cococcioni, Nicola Marzari, Parr R. G.   +8 more
core   +2 more sources

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Transitions of tethered polymer chains: A simulation study with the bond fluctuation lattice model

, 2008
A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions.
Binder K., Callen H. B., Federica Rampf, Jutta Luettmer-Strathmann, Kurt Binder, Landau D. P., Napper D. H., Nelson P., Newman M. E. J., Wolfgang Paul   +9 more
core   +1 more source