Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Adrià Pérez"'
Autor:
Maciej Majewski, Adrià Pérez, Philipp Thölke, Stefan Doerr, Nicholas E. Charron, Toni Giorgino, Brooke E. Husic, Cecilia Clementi, Frank Noé, Gianni De Fabritiis
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-13 (2023)
Abstract A generalized understanding of protein dynamics is an unsolved scientific problem, the solution of which is critical to the interpretation of the structure-function relationships that govern essential biological processes. Here, we approach
Externí odkaz:
https://doaj.org/article/7874019063c44680acebcb0eb6d2fbc6
Autor:
Edgar Olehnovics, Junqi Yin, Adrià Pérez, Gianni De Fabritiis, Robert A. Bonomo, Debsindhu Bhowmik, Shozeb Haider
Publikováno v:
Frontiers in Microbiology, Vol 12 (2021)
Class A β-lactamases are known for being able to rapidly gain broad spectrum catalytic efficiency against most β-lactamase inhibitor combinations as a result of elusively minor point mutations. The evolution in class A β-lactamases occurs through
Externí odkaz:
https://doaj.org/article/207d9401f8e24b0391affe1a99d428c3
Autor:
Jiang Wang, Simon Olsson, Christoph Wehmeyer, Adrià Pérez, Nicholas E. Charron, Gianni de Fabritiis, Frank Noé, Cecilia Clementi
Publikováno v:
ACS Central Science, Vol 5, Iss 5, Pp 755-767 (2019)
Externí odkaz:
https://doaj.org/article/30b9439a49cc4210a908feadfcaeddd4
Autor:
Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski, Emilio Gallicchio, Gianni De Fabritiis
Publikováno v:
ArXiv
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary depending on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ebbde3b34325e741a97ba4af1c3f617
Publikováno v:
Journal of Chemical Information and Modeling
The extreme dynamic behavior of intrinsically disordered proteins hinders the development of drug-like compounds capable of modulating them. There are several examples of small molecules that specifically interact with disordered peptides. However, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f92aaef6245b8f8618c0fd8e62308d3
https://doi.org/10.1021/acs.jcim.0c00381
https://doi.org/10.1021/acs.jcim.0c00381
Publikováno v:
Journal of chemical theory and computation. 16(7)
Sampling from the equilibrium distribution has always been a major problem in molecular simulations due to the very high dimensionality of the conformational space. Over several decades, many approaches have been used to overcome the problem. In part
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a8b195c011b212dae4146459473f47b1
https://pubmed.ncbi.nlm.nih.gov/32539384
https://pubmed.ncbi.nlm.nih.gov/32539384
Publikováno v:
Journal of Chemical Theory and Computation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=r3c4b2081b22::3c72c72e93c9202ef37332e8628e1db8
Autor:
Cecilia Clementi, Simon Olsson, Nicholas E. Charron, Yaoyi Chen, Andreas Krämer, Maciej Majewski, Gianni De Fabritiis, Adrià Pérez, Frank Noé, Brooke E. Husic, Dominik Lemm, Jiang Wang
Publikováno v:
The Journal of Chemical Physics
J Chem Phys
J Chem Phys
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it are consi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca6d81b6776c7b6a1ab2296bf0a2e0af
Publikováno v:
Scientific Reports, Vol 10, Iss 1, Pp 1-2 (2020)
Scientific Reports
Scientific Reports
The exploration of intrinsically disordered proteins in isolation is a crucial step to understand their complex dynamical behavior. In particular, the emergence of partially ordered states has not been explored in depth. The experimental characteriza
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8c6a1c17bc1f0e2936c046a179c5ef7
http://link.springer.com/article/10.1038/s41598-020-72315-w
http://link.springer.com/article/10.1038/s41598-020-72315-w
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