Results 41 to 50 of about 37,778 (278)
Molecules, 2017 In all of the classical force fields, electrostatic interaction is simply treated and explicit electronic polarizability is neglected. The condensed-phase polarization, relative to the gas-phase charge distributions, is commonly accounted for in an ...
Huiying Chu +4 more
doaj +1 more source
Implementing Optogenetic Modulation in Mechanotransduction
Physical Review X, 2020 Molecular optogenetic switch systems are extensively employed as a powerful tool to spatially and temporally modulate a variety of signal transduction processes in cells.
Miao Yu +6 more
doaj +1 more source
Patterning-mediated supramolecular assembly of lipids into nanopalms
iScience, 2022 Summary: At nanoconfined interfaces, a micellar ink of lipids was programmed to transform into various secondary structures such as discs, sheets, or sheet and discs via patterning-mediated self-assembly facilitated by polymer pen lithography ...
Samar A. Alsudir +3 more
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Reconstructing enzyme evolution by protein engineering
FEBS Letters, EarlyView.Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler +2 more
wiley +1 more source
Study on the dissolution mechanism of cellulose in ionic liquids with coarse-grained force field [PDF]
, 2022 Straw contains a large amount of cellulose and can be used as a raw material to produce cellulosic ethanol. Due to the large amount of inter- and intramolecular hydrogen bonding of cellulose, it is insoluble in general solvents, which severely limits the
Ningning, Li, Junfeng, Li
core +1 more source
Interpreting the effects of DNA polymerase variants at the structural level
Molecular Oncology, EarlyView.Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi +7 more
wiley +1 more source
Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions [PDF]
, 2023 We present a formalism of a neural network encoding of bonded interactions in molecules. This intramolecular encoding is consistent with models of intermolecular interactions previously designed by this group.
Mikhail, Darkovskiy +18 more
core +1 more source
Condensed Matter Physics, 2021 Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model.
V. Ravnik +3 more
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Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes
FEBS Open Bio, EarlyView.Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard +12 more
wiley +1 more source
Isolation of Cellulose Nanofibers: Effect of Biotreatment on Hydrogen Bonding Network in Wood Fibers
International Journal of Polymer Science, 2011 The use of cellulose nanofibres as high-strength reinforcement in nano-biocomposites is very enthusiastically being explored due to their biodegradability, renewability, and high specific strength properties. Cellulose, through a regular network of inter-
Sreekumar Janardhnan, Mohini Sain
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