Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Alex Morriss-Andrews"'
Publikováno v:
Angewandte Chemie. 128:15221-15225
Aberrant canonical NF-κB signaling is implicated in diseases from autoimmune disorders to cancer. A major therapeutic challenge is the need for selective inhibition of the canonical pathway without impacting the many non-canonical NF-κB functions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18ad4873aedb8b9db841fcbba9657a35
https://doi.org/10.1002/ange.201607990
https://doi.org/10.1002/ange.201607990
Autor:
Joan-Emma Shea, Alex Morriss-Andrews
Publikováno v:
The Journal of Physical Chemistry Letters. 5:1899-1908
This Perspective highlights recent computational approaches to protein aggregation, from coarse-grained models to atomistic simulations, using the islet amyloid polypeptide (IAPP) as a case study. We review salient open questions where simulations ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1a394be7e646848063834512d4497489
https://doi.org/10.1021/jz5006847
https://doi.org/10.1021/jz5006847
Publikováno v:
The Journal of Physical Chemistry B. 118:8420-8432
The aggregation of peptides on a lipid bilayer is studied using coarse-grained molecular dynamics in implicit solvent. Peptides bind to and self-assemble on the membrane surface into β-rich fibrillar aggregates, even under conditions where only diso
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f261d452c075df3817e52a74394e3fa8
https://doi.org/10.1021/jp502871m
https://doi.org/10.1021/jp502871m
Publikováno v:
Nucleic Acids Research
Structured RNAs such as ribozymes must fold into specific 3D structures to carry out their biological functions. While it is well-known that architectural features such as flexible junctions between helices help guide RNA tertiary folding, the mechan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5a9ffce2ee04ee644661af01d8c768a1
https://pubmed.ncbi.nlm.nih.gov/28934478
https://pubmed.ncbi.nlm.nih.gov/28934478
Publikováno v:
Biophysical Journal. 110(3)
The hairpin ribozyme is an RNA enzyme found in plant viruses that catalyzes cleavage and ligation reactions in RNA replication. The active site is formed when two loop domains located on separate helical arms are in contact. We conduct coarse-grained
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::efc204d8d4b7243c94d2a074c25858f8
Autor:
Joan-Emma Shea, Alex Morriss-Andrews
Publikováno v:
Annual review of physical chemistry. 66
Protein aggregation involves the self-assembly of normally soluble proteins into large supramolecular assemblies. The typical end product of aggregation is the amyloid fibril, an extended structure enriched in β-sheet content. The aggregation proces
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6505c1bf0e7175138fe86198272d9ad9
https://pubmed.ncbi.nlm.nih.gov/25648485
https://pubmed.ncbi.nlm.nih.gov/25648485
Publikováno v:
The Journal of chemical physics. 139(8)
We investigate the role of lipid chemical potential on the shape, thickness, and molecular orientation (lipid tilting relative to the monolayer surface normal) of lipid bilayers via a continuum-level model. We predict that decreasing the chemical pot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1933f3badc04289a3ab4c219c1a183a
https://pubmed.ncbi.nlm.nih.gov/24007028
https://pubmed.ncbi.nlm.nih.gov/24007028
Autor:
Alex Morriss-Andrews, Joan-Emma Shea
Publikováno v:
The Journal of chemical physics. 136(6)
Mechanisms of peptide aggregation on hydrophobic surfaces are explored using molecular dynamics simulations with a coarse-grained peptide representation. Systems of peptides are studied with varying degrees of backbone rigidity (a measure of β-sheet
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6339e3419320a4b4feed1007036113c2
https://pubmed.ncbi.nlm.nih.gov/22360223
https://pubmed.ncbi.nlm.nih.gov/22360223
Publikováno v:
The Journal of chemical physics. 132(3)
We introduce a coarse-grained model of DNA with bases modeled as rigid-body ellipsoids to capture their anisotropic stereochemistry. Interaction potentials are all physicochemical and generated from all-atom simulation/parameterization with minimal p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be9ddbcbfb8b506097aaa0ff04cbcbde
https://pubmed.ncbi.nlm.nih.gov/20095755
https://pubmed.ncbi.nlm.nih.gov/20095755
Publikováno v:
The Journal of Chemical Physics. 137:145104
The effect of seeds in templating the morphology of peptide aggregates is examined using molecular dynamics simulations and a coarse-grained peptide representation. Varying the nature of the aggregate seed between β-sheet, amorphous, and β-barrel s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::229a92cd5f545d3f2ef56fe73956df30
https://doi.org/10.1063/1.4755748
https://doi.org/10.1063/1.4755748