Results 91 to 100 of about 9,026,292 (300)

A van der Waals Model of Solvation Thermodynamics

Entropy
Exploiting the van der Waals model of liquids, it is possible to derive analytical formulas for the thermodynamic functions governing solvation, the transfer of a solute molecule from a fixed position in the ideal gas phase to a fixed position in the ...
Attila Tortorella, Giuseppe Graziano
doaj   +1 more source

Extracellular vesicle lipidomics liquid biopsy reveals systemic and tumor microenvironment metabolic reprogramming in ovarian cancer

Molecular Oncology, EarlyView.
Extracellular vesicle (EV) lipidomic profiling of plasma and ascites from patients with high‐grade serous ovarian cancer and of ovarian cancer cell lines reveals enrichment of triglycerides (TGs), diacylglycerols (DGs), phosphatidylcholine (PCs), sphingomyelins (SMs), reflecting tumor metabolic reprogramming.
Shikha Rani, Dominic Guanzon, Andrew Lai, Katherin Scholz‐Romero, Sarah Reed, Edita Ritmejeryte, Rohan Lourie, Naven Chetty, Kaltin Ferguson, Carlos Salomon   +9 more
wiley   +1 more source

Non-polar solvation free energy.

, 2016
Non-polar contribution to the solvation free energy computed for different oligomerization states.
Paolo Mereghetti (19517), Laura Riccardi (2095021)   +1 more
core   +1 more source

Modelos contínuos do solvente: fundamentos Continuum solvation models: fundamentals

Química Nova, 2006
Continuum solvation models are nowadays widely used in the modeling of solvent effects and the range of applications goes from the calculation of partition coefficients to chemical reactions in solution.
Josefredo R. Pliego Jr
doaj   +1 more source

Extracellular matrix remodeling and immune reprogramming drive residual tumor progression of liver cancer after incomplete microwave ablation

Molecular Oncology, EarlyView.
Incomplete microwave ablation (iMWA) of liver cancer triggers a biphasic progression in residual tumors. At Day 3, the microenvironment is characterized by acute inflammatory responses and extracellular matrix (ECM) remodeling. By Day 14, a profound shift occurs toward oncogenic signal transduction and immunosuppression, marked by macrophage ...
Yu Liu, Yubei He, Nikolaus Berndt, Michael Mülleder, Kathrin Textoris‐Taube, Jing Guo, Matthias Stechele, Justus Ramtke, Shraga Nahum Goldberg, Lynn Jeanette Savic   +9 more
wiley   +1 more source

Mutant p53R273H disrupts PDPK1 homodimerization and contributes to PDPK1 activation

Molecular Oncology, EarlyView.
How mutant p53R273H drives AKT signaling is unclear. We show that p53R273H, but not wild‐type, directly binds PDPK1 via a mutation‐dependent conformational change. This interaction disrupts inhibitory PDPK1 homodimerization and enhances AKT phosphorylation.
Mei Chee Lim, Alvin Kunyao Guo, Yoko Itahana, Srinivasaraghavan Kannan, Valerie Goh, Mingmin Ong, Terina Yan Wen Tay, Weiying Ye, Sabhashina Radha Krishnan, Jun Nishiyama, Chandra S Verma, Koji Itahana   +11 more
wiley   +1 more source

Accurate Calculation of Conformational Free Energy Differences in Explicit Water: The Confinement–Solvation Free Energy Approach

, 2015
The calculation of the free energy of conformation is key to understanding the function of biomolecules and has attracted significant interest in recent years.
Marco Cecchini (358268), Jeremy Esque (1614052)   +1 more
core   +1 more source

Octanol/water distribution coefficients of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates: Comparison of the IEFPCM-UFF, CPCM, and SMD solvation models [PDF]

, 2010
The octanol/water distribution coefficients (log D~ow~) of the C~1~ through C~7~ perfluoro-n-alkyl sulfonates (PFSAs) were calculated using the M062X/6-311++G(d,p) and MP2/6-311++G(d,p)//M062X/6-311++G(d,p) levels of theory and the IEFPCM-UFF, CPCM, and ...
Sierra Rayne, Kaya Forest
core   +1 more source

Solvation Enthalpies and Free Energies for Organic Solvents through a Dense Neural Network: A Generalized-Born Approach

Liquids
A dense artificial neural network, ESE-ΔH-DNN, with two hidden layers for calculating both solvation free energies ΔG°solv and enthalpies ΔH°solv for neutral solutes in organic solvents is proposed.
Sergei F. Vyboishchikov
doaj   +1 more source

Molecular theory of solvation: Methodology summary and illustrations

Condensed Matter Physics, 2015
Integral equation theory of molecular liquids based on statistical mechanics is quite promising as an essential part of multiscale methodology for chemical and biomolecular nanosystems in solution.
A. Kovalenko
doaj   +1 more source