Results 221 to 230 of about 792,098 (298)

BACH, a Bayesian Optimization Protocol for Accurate Coarse‐Grained Parameterization of Organic Liquids

Advanced Functional Materials, EarlyView.
We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu, Akhil Pratap Singh, Pablo Campomanes, Stefano Vanni   +3 more
wiley   +1 more source

SPINI: a structure-preserving neural integrator for hamiltonian dynamics and parametric perturbation. [PDF]

Sci Rep
Liang C, Wen X, Zhu Z, Shen L, Wang Y.
europepmc   +1 more source

LL‐37 Driven Phase Transition and Stacking in Oligolamellar Gram‐Negative Bacterial Membrane Models

Advanced Functional Materials, EarlyView.
This work establishes oligolamellar bacterial membrane models to investigate how LL‐37 disrupts the complex dual‐bilayer architecture of Gram‐negative bacteria. Combining SAXS, cryo‐TEM, electrophoretic mobility measurements, and coarse‐grained simulations, it reveals cardiolipin‐driven phase transitions leading to bicelle‐like structures and membrane ...
Bettina Tran, Diane C.A. Lima, Linda Sandblad, Madeleine Ramstedt, Thereza A. Soares, Stefan Salentinig   +5 more
wiley   +1 more source

Single-Cell Transcriptomics Reveals Dynamic Cellular Interactions and Molecular Mechanisms in Myocardial Infarction Recovery. [PDF]

Int J Genomics
Zhao J, Gong J, Zhu C.
europepmc   +1 more source

A Mechanistic Blueprint for Fast, High‐Yield Green Scintillators Using Conjugated Polymer–Nanocrystal Composites

Advanced Functional Materials, EarlyView.
Conjugated polymer–nanocrystal composites are investigated to develop fast, high‐yield green scintillators. The polymer F8BT enables efficient, ultrafast emission, while blends with non‐emitting HfO2 nanocrystals and luminescent CdZnS/ZnS quantum dots reveal distinct sensitization mechanisms.
Chenger Wang, Emanuele Mazzola, Andrea Fratelli, Matteo L. Zaffalon, Francesco Bruni, Francesco Carulli, Xiaohe Zhou, Saptarshi Chakraborty, Leonardo Poletti, Luca Cappelletti, Francesco Meinardi, Francesca Rossi, Luca Gironi, Sergio Brovelli   +13 more
wiley   +1 more source

Robust trajectory maneuvering of VTOL aircraft using higher-order sliding mode control (HOSMC). [PDF]

Sci Rep
Dagal I, Erol B.
europepmc   +1 more source

Targeting Post‐Irradiation Thyroid Dysfunction: Electrospun Scaffolds As A Dual‐Action Approach for Antioxidant and Immune Modulation

Advanced Healthcare Materials, EarlyView.
Radiation‐induced hypothyroidism follows head and neck radiotherapy due to oxidative stress and inflammation. Electrospun polycaprolactone scaffolds containing adenosine have potential to modulate thyroid repair. Scaffolds enhance thyrocyte proliferation, antioxidant enzymes glutathione peroxidase and catalase, reduce senescence and apoptosis markers ...
Maria Heim, Ella‐Louise Handley, Daniel Grant, Lizi M. Hegarty, Elaine Emmerson, Anthony Callanan   +5 more
wiley   +1 more source

Comment on: Is "pre-sepsis" the new sepsis? A narrative review. [PDF]

PLoS Pathog
Giglio A, Aranda M, Macias E, Borges M.
europepmc   +1 more source