Results 31 to 40 of about 291,774 (264)
Mechanism of Hexane Displaced by Supercritical Carbon Dioxide: Insights from Molecular Simulations
Molecules, 2022 Supercritical carbon dioxide (sCO2) has great potential for displacing shale oil as a result of its high solubility and low surface tension and viscosity, but the underlying mechanisms have remained unclear up to now.
Jiasheng Song, Zhuangying Zhu, Lang Liu
doaj +1 more source
Computational Insights into the Unfolding of a Destabilized Superoxide Dismutase 1 Mutant
Biology, 2021 In this work, we investigate the β-barrel of superoxide dismutase 1 (SOD1) in a mutated form, the isoleucine 35 to alanine (I35A) mutant, commonly used as a model system to decipher the role of the full-length apoSOD1 protein in amyotrophic lateral ...
Stepan Timr, Fabio Sterpone
doaj +1 more source
Simulations of the 2D self-assembly of tripod-shaped building blocks
Beilstein Journal of Nanotechnology, 2020 We introduce a molecular dynamics (MD) coarse-grained model for the description of tripod building blocks. This model has been used by us already for linear, V-shape, and tetratopic molecules.
Łukasz Baran +2 more
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Molecules, 2018 Phosphoserine phosphatase (PSP), a member of the haloacid dehalogenase (HAD) superfamily that comprises the vast majority of phosphotransferases, is likely a steady-state regulator of the level of d-serine in the brain.
Dieter Krachtus +2 more
doaj +1 more source
Molecular Simulation of MoS2 Exfoliation [PDF]
Scientific Reports, 2018 AbstractA wide variety of two-dimensional layered materials are synthesized by liquid-phase exfoliation. Here we examine exfoliation of MoS2 into nanosheets in a mixture of water and isopropanol (IPA) containing cavitation bubbles. Using force fields optimized with experimental data on interfacial energies between MoS2 and the solvent, multimillion ...
Zhou, Guoqing +6 more
openaire +4 more sources
Biomimetic temporal self-assembly via fuel-driven controlled supramolecular polymerization
Nature Communications, 2018 Modulating the structural and transient characteristics of synthetic nanostructures can be achieved by temporal control of supramolecular assemblies.
Ananya Mishra +7 more
doaj +1 more source
Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
Modulation of Homer1 EVH1 domain internal dynamics by putative autism‐associated mutations
FEBS Letters, EarlyView.The putative autism‐associated M65I and S97L variants of the EVH1 domain of the postsynaptic scaffold protein Homer1 do not exhibit substantial changes in their overall structure or partner binding. Both of them, but especially the M65I variant, show altered internal dynamics relative to the wild‐type domain on the μs‐ms timescale, indicated by the ...
Fanni Farkas +6 more
wiley +1 more source
Structural insights and therapeutic targets in Acinetobacter baumannii capsule biosynthesis
FEBS Letters, EarlyView.Hypervirulent KL49 A. baumannii's capsular polysaccharide contains the nonulosonic acid 8‐epi‐Leg5,7Ac2, synthesized by epimerization via ElaA, ElaB, and ElaC. Crystal structures of ElaA, ElaB, and ElaC reveal their role in CMP‐Leg5,7Ac2 synthesis and regioselective C8 epimerization.
Woo Cheol Lee +7 more
wiley +1 more source
Modelling stem cell differentiation related processes—A practical overview for biologists
FEBS Letters, EarlyView.Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar +4 more
wiley +1 more source