Results 11 to 20 of about 12,091,372 (251)
Atomistic Models and Molecular Dynamics [PDF]
, 2006 Here we show how atomistic computer simulation can help experiment unravel the rich structuralcomplexity of oxide nanomaterials and, ultimately, aid the fabrication of nanomaterials withimproved, tuneable or indeed new properties.
Sayle, Thi X. T. +5 more
core +8 more sources
Why Deep Models Often Cannot Beat Non-deep Counterparts on Molecular Property Prediction? [PDF]
, 2023 Molecular property prediction (MPP) is a crucial task in the drug discovery pipeline, which has recently gained considerable attention thanks to advances in deep neural networks.
Stan Z., Li +3 more
core +1 more source
Molecular modelling of meso- and nanoscale dynamics [PDF]
, 2008 Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models.
Kalweit, Marco
core +4 more sources
erikweiand/cg-hair-surface-models: Coarse-grained molecular models of the surface of hair
, 2022 LAMMPS input files and initial configurations for coarse-grained molecular dynamics models of the surface of ...
erikweiand
core +1 more source
Mechanical molecular models and haptic reasoning [PDF]
, 2014 The use of physical models of molecular structures as research tools has been central to the development of biochemistry and molecular biology. Intriguingly, it has received little attention from scholars of science.
mathieu.charbonneau1@gmail.com +1 more
core +1 more source
Cell & Bioscience, 2019 Zinc finger 644 (Zfp644 in mouse, ZNF644 in human) gene is a transcription factor whose mutation S672G is considered a potential genetic factor of inherited high myopia.
Katarzyna I. Szczerkowska +17 more
doaj +1 more source
Pharmaceutical Biology, 2020 Context L-DOPA is the first-line drug for Parkinson’s disease (PD). However, chronic use can lead to dyskinesia. Caffeine, which is a known neuroprotectant, can potentially act as an adjunct to minimise adverse effects of L-DOPA.
Rafael Vincent M. Manalo +1 more
doaj +1 more source
The epigenetic modifier Fam208a is required to maintain epiblast cell fitness
Scientific Reports, 2017 Gastrulation initiates with the formation of the primitive streak, during which, cells of the epiblast delaminate to form the mesoderm and definitive endoderm.
Shohag Bhargava +8 more
doaj +1 more source
QSPR Models for Predicting Critical Micelle Concentration of Gemini Cationic Surfactants Combining Machine-Learning Methods and Molecular Descriptors [PDF]
, 2020 A data set of 231 diverse gemini cationic surfactants has been developed to correlate the logarithm of critical micelle concentration (cmc) with the molecular structure using a quantitative structure-property relationship (QSPR) methods. The QSPR models
Mudasir, Mudasir +2 more
core +1 more source
Giving Attention to Generative VAE Models for De Novo Molecular Design [PDF]
, 2021 We explore the impact of adding attention to generative VAE models for molecular design. Four model types are compared: a simple recurrent VAE (RNN), a recurrent VAE with an added attention layer (RNNAttn), a transformer VAE (TransVAE) and
Jim, Pfaendtner +3 more
core +2 more sources