Results 11 to 20 of about 163,670 (314)
Phase-field modelling of molecular dynamics
, 2022 Molecular dynamics simulation has been widely used to investigate underlying mechanisms of many phenomena from the atomic scale. However, it is often difficult for conventional molecular dynamics to treat a longer time scale because they are based on ...
Kairi, Masuda
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Phase-field modelling of molecular dynamics with diffusive motions
, 2022 Recently, phase-field modelling has been expanded to the molecular scale. However, such atomistic phase-field simulation cannot treat diffusive motions of molecules so far. Here, we modify phase-field modelling of molecular dynamics to include rigid body
Kairi, Masuda
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Integrating molecular modelling methods to advance influenza A virus drug discovery [PDF]
, 2020 Since the discovery of the anti-influenza drugs oseltamivir and zanamivir using computer-aided drug design methods, there have been significant applications of molecular modelling methodologies applied to influenza A virus drug discovery, such as ...
Kukol, Andreas +3 more
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QSAR Analysis of 5-Substituted-2-Benzoyl-aminobenzoic acids as PPAR Modulator
E-Journal of Chemistry, 2004 A quantitative structure activity relationship (QSAR) study on a series of analogs of 5-aryl thiazolidine-2, 4-diones with activity on PPAR-α and PPAR-γ was made using combination of various thermodynamic, electronic and spatial descriptors.
R. Hemalatha +3 more
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Molecular Modeling on the Web [PDF]
BioTechniques, 2001 With the worldwide genomic sequencing efforts producing a steady stream of data, the sequences of tens of thousands of proteins can now be determined. Understanding protein function requires knowledge of protein structure. Information on the 3-D structure of a protein can provide insight to the protein’s interactions with other molecules; this ...
openaire +3 more sources
Towards a sustainable plant: Design of an anaerobic digester to enhance performance at the Mellousa WWTP [PDF]
E3S Web of ConferencesDemographic growth has led to an increase in the volume of wastewater discharged, resulting in large quantities of sludge. The objective is to optimize the purification performance through the design of an anaerobic digester and cogeneration from the ...
Chiadmi Imane +9 more
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Computational and Mathematical Modelling of the EGF Receptor System [PDF]
, 2008 This chapter gives an overview of computational and mathematical modelling of the EGF receptor system. It begins with a survey of motivations for producing such models, then describes the main approaches that are taken to carrying out such modelling, viz.
Emmet McIntyre +5 more
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Visualizing group II intron dynamics between the first and second steps of splicing
Nature Communications, 2020 Group II introns are self-splicing ribozymes. Here, the authors employ enzymatic assay, X-ray crystallography and molecular dynamics simulations to show that protonation of the group II intron catalytic triad plays an important role for the transition ...
Jacopo Manigrasso +7 more
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Frontiers in Physiology, 2020 Signaling pathways involve complex molecular interactions and are controled by non-linear regulatory mechanisms. If details of regulatory mechanisms are not fully elucidated, they can be implemented by different, equally reasonable mathematical ...
Janina Mothes +5 more
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EAG Responses Increase of Antennae after a Single Pheromone Pulse
Natural Product Communications, 2014 Increased behavioral sensitivity to the pheromone after brief exposure of the whole insect to the sex pheromone has been documented in antennal lobe neurons of Spodoptera littoralis . We investigated whether a brief stimulus of the major component of the
Carmen Quero +2 more
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