Results 111 to 120 of about 45,622 (323)
, 2012 For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results.
Isele-Holder, Rolf E. +2 more
core +1 more source
Chemistry &Biodiversity, EarlyView.Untargeted metabolic profiling of three body tissues from Holothuria cinerascens in South Africa using 1H‐NMR and UPLC–QTOF–MS revealed distinct tissue‐specific and seasonal metabolic variations, with the body wall and gut/mesentery exhibiting high metabolite diversity.
Cassandra Upton +3 more
wiley +1 more source
UHPLC‐MSE Insights Into Extrusion‐Driven Changes in Wheat Phenolics and Their Bioaccessibility
Cereal Chemistry, EarlyView.ABSTRACT Background and Objectives This study evaluated the impact of thermoplastic extrusion (wheat snack, WS) and cold extrusion followed by cooking (wheat pasta, WP) on phenolic compounds (PC) in two Brazilian wheat genotypes, commercially classified by gluten strength (ORS Agile, strong; ORS Vintecinco, weak).
Renata Marenda Ferreira +5 more
wiley +1 more source
Journal of Applied Pharmaceutical ResearchBackground: Chemometrics articulates statistical and mathematical aspects to analyse the effectiveness of chemical data, playing a pivotal role in spectroscopy.
Vishala Rani Baraily +2 more
doaj +1 more source
Conformational Trajectory of the Molecular Chameleon Grazoprevir from Formulation to Target‐Bound
Chemistry – A European Journal, EarlyView.ABSTRACT Macrocycles represent a promising class of beyond‐rule‐of‐5 (bRo5) therapeutics, capable of targeting proteins traditionally considered undruggable by conventional small molecules. Macrocycles exhibit intrinsic flexibility and often display a “chameleon‐like” ability to adapt to their environment, thereby enhancing their oral bioavailability ...
Lianne H. E. Wieske +5 more
wiley +1 more source
ChemPhysChem, Volume 26, Issue 6, March 15, 2025.The solvation structure and dynamics of the SCN− anion in mixed N, N‐Dimethylformamide (DMF)‐water liquid solvents is investigated using classical molecular dynamics simulations. A preferential solvation of SCN− by the water molecules is observed in the first hydration shell, followed by a second shell consisting by both DMF and water molecules.
Ioannis Skarmoutsos, Ilias G. Karvounis
wiley +1 more source
Compared application of the new OPLS-DA statistical model versus partial least squares regression to manage large numbers of variables in an injury case-control study [PDF]
, 2011 Homayoun Sadeghi‐Bazargani +4 more
openalex +1 more source
Uncovering the Interaction Nature of Solvation Shell for Transition‐Metal‐Based Aqueous Batteries
EcoEnergy, EarlyView.Multiscale analyses are adopted to demystify the interaction and regularize the mechanism of ligand regulation for solvation by the methods of quantum chemistry, molecular dynamics, and wavefunction analyses. ABSTRACT Transition‐metal‐based aqueous batteries, particularly iron and zinc‐based systems, have emerged as promising candidates for energy ...
Yuxi Song +7 more
wiley +1 more source