Results 81 to 90 of about 45,213 (243)

Unsupervised landmark analysis for jump detection in molecular dynamics simulations

, 2019
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of trajectories for
Kahle, Leonid, Kozinsky, Boris, Marzari, Nicola, Musaelian, Albert   +3 more
core   +1 more source

Organoids in pediatric cancer research

FEBS Letters, EarlyView.
Organoid technology has revolutionized cancer research, yet its application in pediatric oncology remains limited. Recent advances have enabled the development of pediatric tumor organoids, offering new insights into disease biology, treatment response, and interactions with the tumor microenvironment.
Carla Ríos Arceo, Jarno Drost
wiley   +1 more source

Reciprocal control of viral infection and phosphoinositide dynamics

FEBS Letters, EarlyView.
Phosphoinositides, although scarce, regulate key cellular processes, including membrane dynamics and signaling. Viruses exploit these lipids to support their entry, replication, assembly, and egress. The central role of phosphoinositides in infection highlights phosphoinositide metabolism as a promising antiviral target.
Marie Déborah Bancilhon, Bruno Mesmin
wiley   +1 more source

A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

Molecules, 2015
A generally applicable computer algorithm for the calculation of the seven molecular descriptors heat of combustion, logPoctanol/water, logS (water solubility), molar refractivity, molecular polarizability, aqueous toxicity (protozoan growth inhibition)
Rudolf Naef
doaj   +1 more source

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +1 more source

Fetal Brain Tumor Harboring a Unique ROCK1::BRAF Fusion

Pediatric Blood &Cancer, EarlyView.
Marllon Cindra Sant'Ana, Mariana Maschietto, Daniela Paz Leal, Ricardo de Santos de Oliveira, Mayara Ferreira Euzébio, Antonio Carlos dos Santos, Luciano Neder, Carlos Alberto Scrideli, Elvis Terci Valera   +8 more
wiley   +1 more source

Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?

FEBS Letters, EarlyView.
This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source

Machine Learning, Quantum Mechanics, and Chemical Compound Space

, 2016
We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials selected from ...
Adamo, Arsenault, Balabin, Baldi, Bartók, Behler, Behler, Bereau, Bereau, Botu, Botu, Büttiker, Caccin, Curtiss, Dobson, Dral, Dral, Drwal, Faber, Faber, Faulon, Feynman, Fisher, Frisch, Furche, Ghasemi, Ghiringhelli, Golbraikh, Grimme, Hammett, Hammett, Hansen, Hansen, Hansen, Harvey, Hastie, Helgaker, Ho, Hoffmann, Hu, Huan, Hättig, Ivanciuc, Jensen, Karthikeyan, Kayala, Kirkpatrick, Kohn, Kubinyi, Landauer, Landauer, Li, Lipinski, Lopez-Bezanilla, Lorenz, Lusci, Manzhos, Manzhos, Meredig, Misra, Montavon, Montavon, Moussa, Müller, Nørskov, Parr, Perdew, Perdew, Pettifor, Pilania, Popelier, Prodan, Pyykko, Pyzer-Knapp, Ramakrishnan, Ramakrishnan, Ramakrishnan, Ramakrishnan, Ramakrishnan, Rappé, Rasmussen, Ruddigkeit, Rupp, Rupp, Rupp, Rupp, Sadowski, Schatz, Schneider, Schölkopf, Schütt, Snyder, Stevens, Stewart, Stewart, Sumpter, Tikhonov, Todeschini, Tuckerman, van Duin, von Lilienfeld, von Lilienfeld, Wagner, Weigend, Yanai, Zheng, Álvarez-Moreno   +106 more
core   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

PLO3S: Protein LOcal Surficial Similarity Screening

Computational and Structural Biotechnology Journal
The study of protein molecular surfaces enables to better understand and predict protein interactions. Different methods have been developed in computer vision to compare surfaces that can be applied to protein molecular surfaces.
Léa Sirugue, Florent Langenfeld, Nathalie Lagarde, Matthieu Montes   +3 more
doaj   +1 more source