Results 21 to 30 of about 700,727 (353)
Carbonyl trapped in silico [PDF]
Nature Reviews Chemistry, 2020 A persistent silylene complex of CO is reminiscent of metal carbonyls and features interesting bonding interactions.
openaire +2 more sources
Cancer Informatics, 2016 The plethora of available disease prediction models and the ongoing process of their application into clinical practice – following their clinical validation – have created new needs regarding their efficient handling and exploitation.
Nikolaos A. Christodoulou +5 more
doaj +1 more source
Reducing the Complexity of Musculoskeletal Models Using Gaussian Process Emulators
Applied Sciences, 2022 Musculoskeletal models (MSKMs) are used to estimate the muscle and joint forces involved in human locomotion, often associated with the onset of degenerative musculoskeletal pathologies (e.g., osteoarthritis).
Ivan Benemerito +3 more
doaj +1 more source
In Silico screening of nonsteroidal anti-inflammatory drugs and their combined action on Prostaglandin H Synthase-1 [PDF]
, 2010 The detailed kinetic model of Prostaglandin H Synthase-1 (PGHS-1) was applied to in silico screening of dose-dependencies for the different types of nonsteroidal anti-inflammatory drugs (NSAIDs), such as: reversible/irreversible, nonselective/selective ...
Demin, Oleg +5 more
core +5 more sources
Cellular Morphogenesis In Silico [PDF]
Biophysical Journal, 2009 We describe a model that simulates spherical cells of different types that can migrate and interact either attractively or repulsively. We find that both expected morphologies and previously unreported patterns spontaneously self-assemble. Among the newly discovered patterns are a segmented state of alternating discs, and a "shish-kebab" state, in ...
Shinbrot, Troy +3 more
openaire +2 more sources
EXPERIMENTAL TOXICOLOGY IN SILICO [PDF]
Biomedical Papers, 2005 A review on applicability of in silico methods for toxicity testing by calculation for regulatory purposes, their survey and background of QSAR (Quantitative Structure-Activity Relationships) analysis are presented.
openaire +2 more sources
Fluctuating Nonlinear Spring Model of Mechanical Deformation of Biological Particles [PDF]
, 2015 We present a new theory for modeling forced indentation spectral lineshapes of biological particles, which considers non-linear Hertzian deformation due to an indenter-particle physical contact and bending deformations of curved beams modeling the ...
Gijs J L Wuite +6 more
core +4 more sources
Global reactivity models are impactful in industrial synthesis applications
Journal of Cheminformatics, 2023 Artificial Intelligence is revolutionizing many aspects of the pharmaceutical industry. Deep learning models are now routinely applied to guide drug discovery projects leading to faster and improved findings, but there are still many tasks with enormous ...
Paulo Neves +8 more
doaj +1 more source
In silico transitions to multicellularity
, 2014 The emergence of multicellularity and developmental programs are among the major problems of evolutionary biology. Traditionally, research in this area has been based on the combination of data analysis and experimental work on one hand and theoretical ...
Duran-Nebreda, Salva, Solé, Ricard V.
core +1 more source
Software Tools and Approaches for Compound Identification of LC-MS/MS Data in Metabolomics. [PDF]
, 2018 The annotation of small molecules remains a major challenge in untargeted mass spectrometry-based metabolomics. We here critically discuss structured elucidation approaches and software that are designed to help during the annotation of unknown compounds.
Blaženović, Ivana +3 more
core +3 more sources