Results 61 to 70 of about 2,699,522 (296)
Journal of the American Chemical Society, 2018 Liquid water is considered poorly understood. How are water's physical properties encoded in its molecular structure? We introduce a statistical mechanical model (CageWater) of water's hydrogen-bonding (HB) and Lennard-Jones (LJ) interactions. It predicts the energetic and volumetric and anomalous properties accurately.
Tomaz Urbic, Ken A. Dill
openaire +4 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 +5 more
wiley +1 more source
Microsecond long atomistic simulation of supercooled water
, 2012 Supercooled water is a metastable phase of liquid water below the melting temperature. An interesting discussion recently developed on the relationship between crystallization rate and the time scales of equilibration within the liquid phase ...
Rao, Francesco, Shevchuk, Roman
core +1 more source
Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets [PDF]
, 2016 We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks,
Hutter, Jürg +2 more
core +1 more source
Transpiration Cooling Using Liquid Water [PDF]
Journal of Thermophysics and Heat Transfer, 2007 At the Space Launcher System Analysis (SART) department of DLR-Cologne, a hypersonic spaceplane for passenger transportation is being investigated. A major challenge is the aerodynamic heating of the vehicle. A possible solution for handling the extreme heatloads will be presented. The solution involves an innovative new way of transpiration cooling,
van Foreest, Arnold +5 more
openaire +3 more sources
Core-Ionization Spectrum of Liquid Water
Physical Chemistry Chemical Physics, 2023 We present state-of-the-art calculations of the core-ionization spectrum of water. The values of experimentally derived solvation shifts in the core 1sO ionization energy of water vary from -1.3 to -2.8 eV due to difficulties in assessing the effect of the surface potential.
Sourav Dey +4 more
openaire +2 more sources
FEBS Letters, EarlyView.This study reveals a unique active site enriched in methionine residues and demonstrates that these residues play a critical role by stabilizing carbocation intermediates through novel sulfur–cation interactions. Structure‐guided mutagenesis further revealed variants with significantly altered product profiles, enhancing pseudopterosin formation. These
Marion Ringel +13 more
wiley +1 more source
The Water Polymorphism and the Liquid–Liquid Transition from Transport Data
Physchem, 2021 NMR spectroscopic literature data are used, in a wide temperature-pressure range (180–350 K and 0.1–400 MPa), to study the water polymorphism and the validity of the liquid–liquid transition (LLT) hypothesis.
Francesco Mallamace +5 more
doaj +1 more source
Molecular Oncology, EarlyView.Nanosecond infrared laser (NIRL) low‐volume sampling combined with shotgun lipidomics uncovers distinct lipidome alterations in oropharyngeal squamous cell carcinoma (OPSCC) of the palatine tonsil. Several lipid species consistently differentiate tumor from healthy tissue, highlighting their potential as diagnostic markers.
Leonard Kerkhoff +11 more
wiley +1 more source
Micromachines, 2022 The underwater nonwetted state on a superhydrophobic surface is hardly maintained in flowing water because the entrapped gas dissolves into the water or is carried off by flow. Therefore, a source gas is necessary to maintain a superhydrophobic state for
Bao Wang +5 more
doaj +1 more source