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Eigenvector centrality for characterization of protein allosteric pathways.
Negre CFA, Morzan UN, Hendrickson HP, Pal R, Lisi GP, Loria JP, Rivalta I, Ho J, Batista VS. Negre CFA, et al. Proc Natl Acad Sci U S A. 2018 Dec 26;115(52):E12201-E12208. doi: 10.1073/pnas.1810452115. Epub 2018 Dec 10. Proc Natl Acad Sci U S A. 2018. PMID: 30530700 Free PMC article.
Graph-based linear scaling electronic structure theory.
Niklasson AM, Mniszewski SM, Negre CF, Cawkwell MJ, Swart PJ, Mohd-Yusof J, Germann TC, Wall ME, Bock N, Rubensson EH, Djidjev H. Niklasson AM, et al. J Chem Phys. 2016 Jun 21;144(23):234101. doi: 10.1063/1.4952650. J Chem Phys. 2016. PMID: 27334148
A QUBO formulation for top-τ eigencentrality nodes.
Akrobotu PD, James TE, Negre CFA, Mniszewski SM. Akrobotu PD, et al. Among authors: negre cfa. PLoS One. 2022 Jul 14;17(7):e0271292. doi: 10.1371/journal.pone.0271292. eCollection 2022. PLoS One. 2022. PMID: 35834495 Free PMC article.
Linear Scaling Pseudo Fermi-Operator Expansion for Fractional Occupation.
Mniszewski SM, Perriot R, Rubensson EH, Negre CFA, Cawkwell MJ, Niklasson AMN. Mniszewski SM, et al. Among authors: negre cfa. J Chem Theory Comput. 2019 Jan 8;15(1):190-200. doi: 10.1021/acs.jctc.8b00887. Epub 2018 Dec 10. J Chem Theory Comput. 2019. PMID: 30452247
41 results