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Classical electrostatics for biomolecular simulations.
Cisneros GA, Karttunen M, Ren P, Sagui C. Cisneros GA, et al. Chem Rev. 2014 Jan 8;114(1):779-814. doi: 10.1021/cr300461d. Epub 2013 Aug 27. Chem Rev. 2014. PMID: 23981057 Free PMC article. Review. No abstract available.
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.
Lagardère L, Jolly LH, Lipparini F, Aviat F, Stamm B, Jing ZF, Harger M, Torabifard H, Cisneros GA, Schnieders MJ, Gresh N, Maday Y, Ren PY, Ponder JW, Piquemal JP. Lagardère L, et al. Among authors: cisneros ga. Chem Sci. 2017 Nov 27;9(4):956-972. doi: 10.1039/c7sc04531j. eCollection 2018 Jan 28. Chem Sci. 2017. PMID: 29732110 Free PMC article.
A Many-Body, Fully Polarizable Approach to QM/MM Simulations.
Lambros E, Lipparini F, Cisneros GA, Paesani F. Lambros E, et al. Among authors: cisneros ga. J Chem Theory Comput. 2020 Dec 8;16(12):7462-7472. doi: 10.1021/acs.jctc.0c00932. Epub 2020 Nov 19. J Chem Theory Comput. 2020. PMID: 33213149 Free PMC article.
112 results