Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Nicholas E. Charron"'
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:
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:
Andreas Krämer, Aleksander E. P. Durumeric, Nicholas E. Charron, Yaoyi Chen, Cecilia Clementi, Frank Noé
Publikováno v:
The Journal of Physical Chemistry Letters. 14:3970-3979
Machine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models remains a challenge. A widely used methodology for
Autor:
Aleksander E.P. Durumeric, Nicholas E. Charron, Clark Templeton, Félix Musil, Klara Bonneau, Aldo S. Pasos-Trejo, Yaoyi Chen, Atharva Kelkar, Frank Noé, Cecilia Clementi
Publikováno v:
Current Opinion in Structural Biology. 79:102533
Publikováno v:
The Journal of Physical Chemistry A
Coarse-graining offers a means to extend the achievable time and length scales of molecular dynamics simulations beyond what is practically possible in the atomistic regime. Sampling molecular configurations of interest can be done efficiently using
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c793f4ca730523f8a9f3b22e7b66d14d
The use of coarse-grained (CG) models is a popular approach to study complex biomolecular systems. By reducing the number of degrees of freedom, a CG model can explore long time- and length-scales inaccessible to computational models at higher resolu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::959af30e3e9550d40d236b2f9868735d
https://refubium.fu-berlin.de/handle/fub188/32857
https://refubium.fu-berlin.de/handle/fub188/32857
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
Autor:
Andreas Krämer, Cecilia Clementi, Brooke E. Husic, Frank Noé, Nicholas E. Charron, Yaoyi Chen
Publikováno v:
The Journal of Chemical Physics. 155:084101
Accurate modeling of the solvent environment for biological molecules is crucial for computational biology and drug design. A popular approach to achieve long simulation time scales for large system sizes is to incorporate the effect of the solvent i
Autor:
Ming-Tao Lee, Pei-Yin Yang, Meng-Hsuan Hsieh, Huey W. Huang, Yu-Yung Chang, Nicholas E. Charron
Publikováno v:
Biochemistry. 57(38)
Daptomycin is a phosphatidylglycerol specific, calcium-dependent membrane-active antibiotic that has been approved for the treatment of Gram-positive infections. A recent Bacillus subtilis study found that daptomycin clustered into fluid lipid domain
Autor:
Nicholas E. Charron, Huey W. Huang
Publikováno v:
Quarterly reviews of biophysics. 50
Bacterial membranes represent an attractive target for the design of new antibiotics to combat widespread bacterial resistance to traditional inhibitor-based antibiotics. Understanding how antimicrobial peptides (AMPs) and other membrane-active agent