Results 51 to 60 of about 27,388,041 (218)
Transferable atomic multipole machine learning models for small organic molecules [PDF]
, 2015 Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions.
Andrienko, Denis +2 more
core +4 more sources
Extended master equation models for molecular communication networks
, 2013 We consider molecular communication networks consisting of transmitters and receivers distributed in a fluidic medium. In such networks, a transmitter sends one or more signalling molecules, which are diffused over the medium, to the receiver to realise ...
Chou, Chun Tung
core +1 more source
High energy hadron production Monte Carlos [PDF]
, 2006 We discuss here Quantum molecular dynamics models (QMD) and Dual Parton Models (DPM and QGSM). We compare RHIC data to DPM--models and we present a (Cosmic ray oriented) model comparison.Comment: 10 pages, 7 figures, presented at Hadronic Shower ...
Ranft, J.
core +2 more sources
Ultrasensitive gene regulation by positive feedback loops in nucleosome modification
Molecular Systems Biology, 2008 Eukaryotic transcription involves the synergistic interaction of many different proteins. However, the question remains how eukaryotic promoters achieve ultrasensitive or threshold responses to changes in the concentration or activity of a single ...
Kim Sneppen +2 more
doaj +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 +2 more
core +1 more source
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 +14 more
semanticscholar +1 more source
Molecular Medicine, 2020 Background Breast cancer (BC) is a common malignant tumor with poor prognosis. Angiogenesis is related to the growth and progression of solid tumors and associated with prognosis.
Xuan Li +9 more
doaj +1 more source
Models of irradiated molecular shocks [PDF]
Astronomy & Astrophysics, 2019 Context. The recent discovery of excited molecules in starburst galaxies observed with ALMA and the Herschel space telescope has highlighted the necessity to understand the relative contributions of radiative and mechanical energies in the formation of molecular lines and explore the conundrum of turbulent gas bred in the wake of galactic outflows ...
G. Pineau des Forêts +6 more
openaire +5 more sources
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. +9 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