Results 51 to 60 of about 27,132,286 (267)

Constant Size Molecular Descriptors For Use With Machine Learning

, 2017
A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance of kernel ridge
Carr S., Christopher R. Collins, David J. Yaron, Duvenaud D. K., Geoffrey J. Gordon, Koch W., Montavon G., O. Anatole von Lilienfeld, Pedregosa F., Wong E.   +9 more
core   +1 more source

LIME - a flexible, non-LTE line excitation and radiation transfer method for millimeter and far-infrared wavelengths [PDF]

, 2010
We present a new code for solving the molecular and atomic excitation and radiation transfer problem in a molecular gas and predicting emergent spectra.
Bordag, Michael, Lambiase, G., Nesterenko, V.V.   +2 more
core   +1 more source

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties. [PDF]

Journal of Physical Chemistry Letters, 2016
The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is
N. Browning, R. Ramakrishnan, O. A. von Lilienfeld, U. Roethlisberger   +3 more
semanticscholar   +1 more source

Insights into PI3K/AKT signaling in B cell development and chronic lymphocytic leukemia

FEBS Letters, EarlyView.
This Review explores how the phosphoinositide 3‐kinase and protein kinase B pathway shapes B cell development and drives chronic lymphocytic leukemia, a common blood cancer. It examines how signaling levels affect disease progression, addresses treatment challenges, and introduces novel experimental strategies to improve therapies and patient outcomes.
Maike Buchner
wiley   +1 more source

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

Molecular Dynamics Study of Polarizable Ion Models for Molten AgBr [PDF]

, 2006
Three different polarizable ion models for molten AgBr have been studied by molecular dynamics simulations. The three models are based on a rigid ion model (RIM) with a pair potential of the type proposed by Vashishta and Rahman for alpha-AgI, to which ...
Bitrian, V., Trullas, J.
core   +1 more source

Making tau amyloid models in vitro: a crucial and underestimated challenge

FEBS Letters, EarlyView.
This review highlights the challenges of producing in vitro amyloid assemblies of the tau protein. We review how accurately the existing protocols mimic tau deposits found in the brain of patients affected with tauopathies. We discuss the important properties that should be considered when forming amyloids and the benchmarks that should be used to ...
Julien Broc, Clara Piersson, Yann Fichou
wiley   +1 more source

Global Collapses and Expansions in Star-Forming Clouds

, 2009
Spectral molecular line profile observations of star-forming molecular clouds sometimes show distinct red asymmetric double-peaked molecular line profiles with weaker blue peaks and stronger red peaks.
Adams, Adelson, Aguti, Arons, Belloche, Bernes, Bian, Carolan, Di Francesco, Evans, Fiege, Fiege, Fuller, Gao, Hammersley, Harvey, Hennebelle, Hogerheijde, Hu, Jørgensen, Kenyon, Keto, Lada, Larson, Lee, Lou, Lou, Lou, Lou, MacLow, Mardones, Matthews, Matzner, Matzner, McKee, Moraghan, Moriarty-Schieven, Myers, Myers, Nakano, Ossenkopf, Ostriker, Park, Park, Park, Rawlings, Redman, Redman, Saito, Schöier, Shang, Shen, Shirley, Shreider, Shu, Shu, Shu, Shu, Su, Tafalla, Tafalla, Tafalla, Thompson, Tsamis, van der Tak, Van Zadelhoff, Velusamy, Wang, Ward-Thompson, Wilner, Wu, Yang Gao, Yu, Yu, Yu-Qing Lou, Zhou, Zhou, Zweibel   +77 more
core   +1 more source

Molecular dissection of colorectal cancer in pre-clinical models identifies biomarkers predicting sensitivity to EGFR inhibitors

Nature Communications, 2017
Colorectal carcinoma represents a heterogeneous entity, with only a fraction of the tumours responding to available therapies, requiring a better molecular understanding of the disease in precision oncology.
M. Schütte, T. Risch, Nilofar Abdavi-Azar, K. Boehnke, Dirk Schumacher, Marlen Keil, Reha Yildiriman, Christine Jandrasits, T. Borodina, V. Amstislavskiy, Catherine L. Worth, C. Schweiger, S. Liebs, M. Lange, H. Warnatz, L. Butcher, J. Barrett, M. Sultan, C. Wierling, N. Golob-Schwarzl, S. Lax, S. Uranitsch, M. Becker, Y. Welte, Joseph L. Regan, M. Silvestrov, I. Kehler, A. Fusi, T. Kessler, R. Herwig, U. Landegren, Dirk Wienke, M. Nilsson, J. Velasco, P. Garin‐Chesa, C. Reinhard, S. Beck, R. Schäfer, C. Regenbrecht, D. Henderson, B. Lange, J. Haybaeck, U. Keilholz, J. Hoffmann, H. Lehrach, M. Yaspo   +45 more
semanticscholar   +1 more source

The cytoskeletal control of B cell receptor and integrin signaling in normal B cells and chronic lymphocytic leukemia

FEBS Letters, EarlyView.
In lymphoid organs, antigen recognition and B cell receptor signaling rely on integrins and the cytoskeleton. Integrins act as mechanoreceptors, couple B cell receptor activation to cytoskeletal remodeling, and support immune synapse formation as well as antigen extraction.
Abhishek Pethe, Tanja Nicole Hartmann
wiley   +1 more source