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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1950 1
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1953 2
1954 2
1956 1
1957 1
1959 2
1960 1
1961 2
1964 3
1966 2
1967 6
1968 6
1969 1
1970 1
1971 1
1973 1
1974 2
1975 1
1978 3
1979 1
1980 2
1981 2
1982 5
1983 3
1984 3
1985 4
1986 5
1987 8
1988 8
1989 9
1990 14
1991 12
1992 17
1993 9
1994 16
1995 20
1996 16
1997 8
1998 3
1999 17
2000 17
2001 20
2002 31
2003 30
2004 47
2005 91
2006 86
2007 96
2008 103
2009 99
2010 109
2011 94
2012 99
2013 89
2014 88
2015 96
2016 76
2017 67
2018 53
2019 67
2020 83
2021 72
2022 61
2023 57
2024 57
2025 44

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1,918 results

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Page 1
Glioblastoma cell fate is differentially regulated by the microenvironments of the tumor bulk and infiltrative margin.
Garcia-Diaz C, Pöysti A, Mereu E, Clements MP, Brooks LJ, Galvez-Cancino F, Castillo SP, Tang W, Beattie G, Courtot L, Ruiz S, Roncaroli F, Yuan Y, Marguerat S, Quezada SA, Heyn H, Parrinello S. Garcia-Diaz C, et al. Cell Rep. 2023 May 30;42(5):112472. doi: 10.1016/j.celrep.2023.112472. Epub 2023 May 5. Cell Rep. 2023. PMID: 37149862 Free article.
Optimizing the architecture of Behler-Parrinello neural network potentials.
Kývala L, Dellago C. Kývala L, et al. J Chem Phys. 2023 Sep 7;159(9):094105. doi: 10.1063/5.0167260. J Chem Phys. 2023. PMID: 37655764
Here, we investigate the accuracy of Behler-Parrinello neural network potentials for varying training set sizes. Using the QM9 and 3BPA datasets, we show that adjusting the network architecture according to the training set size improves the accuracy significantly. ...
Here, we investigate the accuracy of Behler-Parrinello neural network potentials for varying training set sizes. Using the QM9 and 3B …
Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations.
Dal Peraro M, Ruggerone P, Raugei S, Gervasio FL, Carloni P. Dal Peraro M, et al. Curr Opin Struct Biol. 2007 Apr;17(2):149-56. doi: 10.1016/j.sbi.2007.03.018. Epub 2007 Apr 6. Curr Opin Struct Biol. 2007. PMID: 17419051 Review.
Density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations describe the time evolution of molecular systems without resorting to a predefined potential energy surface. ...
Density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations describe the time evolution of molecular s …
Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics.
Wang LP, Song C. Wang LP, et al. J Chem Theory Comput. 2019 Aug 13;15(8):4454-4467. doi: 10.1021/acs.jctc.9b00439. Epub 2019 Aug 1. J Chem Theory Comput. 2019. PMID: 31318557 Free PMC article.
To address this challenge, we developed an enhancement to the BOMD simulation method called the Car-Parrinello monitor (CPMonitor) that uses Car-Parrinello molecular dynamics (CPMD) to recover from SCF convergence failures. ...
To address this challenge, we developed an enhancement to the BOMD simulation method called the Car-Parrinello monitor (CPMonitor) th …
Injury programs shape glioblastoma.
Brooks LJ, Simpson Ragdale H, Hill CS, Clements M, Parrinello S. Brooks LJ, et al. Trends Neurosci. 2022 Nov;45(11):865-876. doi: 10.1016/j.tins.2022.08.006. Epub 2022 Sep 9. Trends Neurosci. 2022. PMID: 36089406 Free article. Review.
Dimer Metadynamics.
Nava M, Palazzesi F, Perego C, Parrinello M. Nava M, et al. J Chem Theory Comput. 2017 Feb 14;13(2):425-430. doi: 10.1021/acs.jctc.6b00691. Epub 2017 Jan 10. J Chem Theory Comput. 2017. PMID: 28005387
The G-triplex DNA.
Limongelli V, De Tito S, Cerofolini L, Fragai M, Pagano B, Trotta R, Cosconati S, Marinelli L, Novellino E, Bertini I, Randazzo A, Luchinat C, Parrinello M. Limongelli V, et al. Angew Chem Int Ed Engl. 2013 Feb 18;52(8):2269-73. doi: 10.1002/anie.201206522. Epub 2013 Jan 17. Angew Chem Int Ed Engl. 2013. PMID: 23335456 No abstract available.
1,918 results