Computational and experimental analysis of short peptide motifs for enzyme inhibition.

Autor: Jinglin Fu, Luca Larini, Anthony J Cooper, John W Whittaker, Azka Ahmed, Junhao Dong, Minyoung Lee, Ting Zhang

Publikováno v: PLoS ONE, Vol 12, Iss 8, p e0182847 (2017)

The metabolism of living systems involves many enzymes that play key roles as catalysts and are essential to biological function. Searching ligands with the ability to modulate enzyme activities is central to diagnosis and therapeutics. Peptides repr

Externí odkaz: https://doaj.org/article/4938084352824cf394321f720ba340fb

Impact of Phosphorylation and Pseudophosphorylation on the Early Stages of Aggregation of the Microtubule-Associated Protein Tau

Autor: Azka Ahmed, Luca Larini, Micaiah M Muthee, John W. Whittaker, Dmitriy Prokopovich

Publikováno v: The Journal of Physical Chemistry B. 121:2095-2103

The microtubule-associated protein tau regulates the stability of microtubules within neurons in the central nervous system. In turn, microtubules are responsible for the remodeling of the cytoskeleton that ultimately leads to the formation or prunin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f5ba6e206de3e4eba63db46b1f9ca0b
https://doi.org/10.1021/acs.jpcb.7b00194

Double Resolution Model for Studying TMAO/Water Effective Interactions

Autor: Luca Larini, Joan-Emma Shea

Publikováno v: The Journal of Physical Chemistry B. 117:13268-13277

The structural properties of water molecules surrounding TMAO molecules are studied using a newly developed atomistic force field for TMAO, combined with a multiscale coarse-graining (MS-CG) force field derived from the atomistic simulations. The all

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2e6601d16176b569e59b4d51c5b4c6f
https://doi.org/10.1021/jp403635g

Tau assembly: the dominant role of PHF6 (VQIVYK) in microtubule binding region repeat R3

Autor: Nichole E. LaPointe, Thanh D. Do, Stuart C. Feinstein, Luca Larini, Pritam Ganguly, Michael T. Bowers, Madeleine F. Shade, Alexander J. Sercel, Joan-Emma Shea

Publikováno v: The journal of physical chemistry. B, vol 119, iss 13

Self-aggregation of the microtubule-binding protein Tau reduces its functionality and is tightly associated with Tau-related diseases, termed tauopathies. Tau aggregation is also strongly associated with two nucleating six-residue segments, namely PH

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3014b944d8a56c8a4367393a8df0c1a3
https://escholarship.org/uc/item/04q6h6fx

Free-energy effects in single-molecule polymer crystals

Autor: Dino Leporini, Luca Larini

Publikováno v: Journal of non-crystalline solids 352 (2006): 5021–5024.
info:cnr-pdr/source/autori:Larini, L; Leporini, D/titolo:Free-energy effects in single-molecule polymer crystals/doi:/rivista:Journal of non-crystalline solids/anno:2006/pagina_da:5021/pagina_a:5024/intervallo_pagine:5021–5024/volume:352

The paper presents extensive MD simulations of the crystallization process of a single polyethylene chain with N = 500 monomers. It is shown that the folding process involves intermediate metastable crystalline states, in analogy with the experiments

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c12e0f46c215abefbc975f322a6ae807
https://doi.org/10.1016/j.jnoncrysol.2006.01.132