Results 41 to 50 of about 179,504 (276)

Computing the aqueous solubility of organic drug-like molecules and understanding hydrophobicity [PDF]

, 2015
This thesis covers a range of methodologies to provide an account of the current (2010-2014) state of the art and to develop new methods for solubility prediction.
McDonagh, James L.
core   +1 more source

A calorimetric investigation for the bindings of mushroom tyrosinase to p-phenylene-bis dithiocarbamate and xanthates [PDF]

Journal of the Serbian Chemical Society, 2013
A comprehensive, simple and rapid thermodynamic study on the interaction of Mushroom Tyrosinase, MT, with three iso-alkyldithiocarbonates (xanthates), as sodium salts, C3H7OCS2Na (I), C4H9OCS2Na (II), C5H11OCS2Na (III) and p-phenylene-bis ...
Rezaei Behbehani Gholam Reza, Mehreshtiagh Melisa, Barzegar Lyla, Saboury Akbar Ali   +3 more
doaj   +1 more source

The heterodimeric amino acid transporters (HAT) of the SLC7/SLC3 family: A structure−function relationships and relevance to human pathology

FEBS Letters, EarlyView.
Heterodimeric amino acid transporters consist of SLC7 and SLC3 family proteins arranged in a conserved structural organization. They regulate nutrient transport across cell membranes, supporting essential cellular functions. These transporters also contribute to xenobiotic/drug uptake and distribution.
Mariafrancesca Scalise, Tiziano Mazza, Raffaella Scanga, Lara Console, Michele Galluccio, Cesare Indiveri   +5 more
wiley   +1 more source

Invisible but not inaccessible—Revealing transient oligomers formed by intrinsically disordered proteins with solution NMR and complementary methods

FEBS Letters, EarlyView.
Transient oligomers formed by intrinsically disordered proteins may be ‘invisible’ to direct detection yet remain accessible to solution NMR through equilibrium‐exchange measurements and pressure‐jump experiments. Complementary methods report on mass, stoichiometry, selected distance distributions, morphology, and internal packing.
Martin D. Gelenter, Ad Bax
wiley   +1 more source

Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics

, 2012
Solvation plays a fundamental role in determining biomolecular thermodynamics. The integral equation theory (IET) of molecular liquids is a powerful method for the description of structural and thermodynamical parameters of molecules in solutions ...
Palmer, David, Fedorov, Maxim
core   +3 more sources

Propagation of uncertainty in physicochemical data to force field predictions

Physical Review Research, 2020
The solvation free energy (SFE) is a key property in the thermodynamics of chemical processes. It can be evaluated using molecular simulations with good statistical accuracy. However, force field predictions exhibit systematic errors due to uncertainties
Ahmet Yildirim, Mohammad Mehdi Ghahremanpour, David van der Spoel   +2 more
doaj   +1 more source

Soft motions encoded by the fold and mediated by conserved hinge sites drive V‐ATPase allosteric machinery and autoinhibition

FEBS Letters, EarlyView.
Vacuolar H+‐ATPase (V‐ATPase) is a multisubunit rotary proton pump that acidifies intracellular compartments. Using elastic network models, we identified conserved hinge residues that govern its large‐scale functional motions. We show that intrinsically encoded ‘soft modes’ drive critical functional transitions, including rotary catalysis and ...
Diksha Parwana, Xiaowei Bogetti, Stuti Sharma, Ivet Bahar   +3 more
wiley   +1 more source

Fluoride solvation-the case of the missing ion [PDF]

, 1991
The thermodynamics of fluoride ion solvation in nonaqueous and mixed aqueous solvents are reviewed. Gibbs energies of transfer , ∆tG⁰ (F -) H20-s , indicate that the solvation of the fluoride ion is dominated by hydrogen bonding.
Hefter, G.T.
core  

Directed evolution of enzymes at the crossroads of tradition and innovation

FEBS Open Bio, EarlyView.
An iterative cycle of data‐driven enzyme optimization comprising four stages: genetic diversification of a template enzyme, expression of protein variants, high‐throughput evaluation, and machine‐learning‐guided redesign of the next variant library.
Maria Tomkova, Andrej Mirossay, Erik Sedlak   +2 more
wiley   +1 more source

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 more
wiley   +1 more source