Results 61 to 70 of about 27,951,681 (317)

Analyzing Learned Molecular Representations for Property Prediction [PDF]

Journal of Chemical Information and Modeling, 2019
Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular fingerprints or expert-
Kevin Yang, Kyle Swanson, Wengong Jin, Connor W. Coley, Philipp Eiden, Hua Gao, A. Guzman-Perez, Timothy Hopper, Brian P. Kelley, M. Mathea, Andrew Palmer, Volker Settels, T. Jaakkola, K. Jensen, R. Barzilay   +14 more
semanticscholar   +1 more source

Enteropathogenic E. coli shows delayed attachment and host response in human jejunum organoid‐derived monolayers compared to HeLa cells

FEBS Letters, EarlyView.
Enteropathogenic E. coli (EPEC) infects the human intestinal epithelium, resulting in severe illness and diarrhoea. In this study, we compared the infection of cancer‐derived cell lines with human organoid‐derived models of the small intestine. We observed a delayed in attachment, inflammation and cell death on primary cells, indicating that host ...
Mastura Neyazi, Pilar Samperio Ventayol, Natalie Burkard, Nicolas Schlegel, Carmen Aguilar, Sina Bartfeld   +5 more
wiley   +1 more source

Plasmodium falciparum gametogenesis essential protein 1 (GEP1) is a transmission‐blocking target

FEBS Letters, EarlyView.
This study shows Plasmodium falciparum GEP1 is vital for activating sexual stages of malarial parasites even independently of a mosquito factor. Knockout parasites completely fail gamete formation even when a phosphodiesterase inhibitor is added. Two single‐nucleotide polymorphisms (V241L and S263P) are found in 12%–20% of field samples.
Frederik Huppertz, Milagros Siebeck Caturelli, Lina S. Lehmann, Florian Kurth, Alexander G. Maier, Kai Matuschewski   +5 more
wiley   +1 more source

Neurotoxic and neuromotor effects of cyanate, an oxidative byproduct of cyanide from linamarin in cassava: A systematic review

NAJFNR
Background Linamarin-induced neurotoxicity manifests as either polyneuropathy, ataxia, and sensorineural deafness or as isolated symmetric spastic paraparesis of bilateral limbs, which are frequently observed in populations subsisting on a monotonous ...
Rafael Vincent Manalo, Antonio Lorenzo Ong, Paul Mark Medina   +2 more
doaj   +1 more source

Dielectric Constant and Structure of Liquid 18-Crown-6 Calculated from Molecular Dynamics Simulations [PDF]

, 1997
The results are presented for molecular dynamics simulations of liquid 18-crown-6 using different potential models. The results offer the possibility of investigating the influence of the flexibility of the dihedral angles and the effects of the united ...
Briels, W.J., Leuwerink, F.T.H.
core   +3 more sources

Biophysical analysis of angiotensin II and amyloid‐β cross‐interaction in aggregation and membrane disruption

FEBS Letters, EarlyView.
Angiotensin II (AngII), a neuropeptide, interacts with amyloid‐β (Aβ), a key player in Alzheimer's disease. This study reveals that AngII reduces Aβ aggregation and membrane disruption in vitro. Biophysical assays and molecular modeling suggest AngII binds disordered Aβ forms, potentially modulating early amyloidogenic events and contributing to ...
Mohsen Habibnia, Eric Catalina‐Hernandez, Maialen Cabrerizo‐Idiazabal, Ramon Barnadas‐Rodríguez, Mario Lopez‐Martin, Alex Peralvarez‐Marin   +5 more
wiley   +1 more source

Chemistry in Dense Molecular Clouds: Theory and Observational Constraints [PDF]

, 1988
For the most part, gas phase models of the chemistry of dense molecular clouds predict the abundances of simple species rather well. However, for larger molecules and even for small systems rich in carbon these models often fail spectacularly.
Blake, Geoffrey A.
core  

Modeling Diffusive Dynamics in Adaptive Resolution Simulation of Liquid Water

, 2007
We present a dual-resolution molecular dynamics (MD) simulation of liquid water employing a recently introduced Adaptive Resolution Scheme (AdResS). The spatially adaptive molecular resolution procedure allows for changing from a coarse-grained to an all-
Clementi, Cecilia, Kremer, Kurt, Matysiak, Silvina, Praprotnik, Matej, Site, Luigi Delle   +4 more
core   +1 more source

The Global Evolution of Giant Molecular Clouds II: The Role of Accretion [PDF]

, 2011
We present virial models for the global evolution of giant molecular clouds. Focusing on the presence of an accretion flow, and accounting for the amount of mass, momentum, and energy supplied by accretion and star formation feedback, we are able to ...
Abdo, Ballesteros-Paredes, Ballesteros-Paredes, Bigiel, Blitz, Bolatto, Christopher D. Matzner, Christopher F. McKee, Dickel, Engargiola, Evans, Fall, Fukui, Glover, Heiles, Heyer, Heyer, Heyer, Hughes, Imara, Kawamura, Kegel, Kennicutt, Kim, Kim, Kim, Krumholz, Krumholz, Krumholz, Krumholz, Krumholz, Krumholz, Lada, Larson, Leroy, Leroy, Li, Li, Li, Li, Lopez, Mark R. Krumholz, Matzner, Matzner, Matzner, McKee, McKee, McKee, Meynet, Mizuno, Murray, Nathan J. Goldbaum, Onodera, Parravano, Roman-Duval, Rosolowsky, Schaerer, Schlegel, Schruba, Schruba, Stark, Stone, Strong, Tamburro, Tan, Tan, Tasker, Tasker, Thilker, Troland, Vazquez-Semadeni, Vázquez-Semadeni, Wang, Wang, Williams, Wise, Wolfire, Wong, Wong, Yang   +79 more
core   +2 more sources

4‐nitrobenzoate inhibits 4‐hydroxybenzoate polyprenyltransferase in malaria parasites and enhances atovaquone efficacy

FEBS Letters, EarlyView.
Atovaquone is an antimalarial requiring potentiation for sufficient efficacy. We pursued strategies to enhance its activity, showing that 4‐nitrobenzoate inhibits 4‐hydroxybenzoate polyprenyltransferase, decreasing ubiquinone biosynthesis. Since atovaquone competes with ubiquinol in mitochondria, 4‐nitrobenzoate facilitates its action, potentiating ...
Ignasi Bofill Verdaguer, Matheus Felipe Santos, Maurício Mazzine Filho, Gabriela Oliveira Castro, Agustín Hernández, Manoel Aparecido Peres, Alejandro Miguel Katzin, Marcell Crispim   +7 more
wiley   +1 more source