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Page 1
Advanced Potential Energy Surfaces for Molecular Simulation.
Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao Y, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T. Albaugh A, et al. J Phys Chem B. 2016 Sep 22;120(37):9811-32. doi: 10.1021/acs.jpcb.6b06414. J Phys Chem B. 2016. PMID: 27513316 Free PMC article. Review.
Recent progress in general force fields of small molecules.
He X, Walker B, Man VH, Ren P, Wang J. He X, et al. Curr Opin Struct Biol. 2022 Feb;72:187-193. doi: 10.1016/j.sbi.2021.11.011. Epub 2021 Dec 20. Curr Opin Struct Biol. 2022. PMID: 34942567 Free PMC article. Review.
E2EDNA: Simulation Protocol for DNA Aptamers with Ligands.
Kilgour M, Liu T, Walker BD, Ren P, Simine L. Kilgour M, et al. J Chem Inf Model. 2021 Sep 27;61(9):4139-4144. doi: 10.1021/acs.jcim.1c00696. Epub 2021 Aug 26. J Chem Inf Model. 2021. PMID: 34435773 Free PMC article.
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.
AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids.
Zhang C, Lu C, Jing Z, Wu C, Piquemal JP, Ponder JW, Ren P. Zhang C, et al. J Chem Theory Comput. 2018 Apr 10;14(4):2084-2108. doi: 10.1021/acs.jctc.7b01169. Epub 2018 Mar 6. J Chem Theory Comput. 2018. PMID: 29438622 Free PMC article.
Unleashing the Potential of 1,3-Diketone Analogues as Selective LH2 Inhibitors.
Lee J, Guo HF, Wang S, Maghsoud Y, Vázquez-Montelongo EA, Jing Z, Sammons RM, Cho EJ, Ren P, Cisneros GA, Kurie JM, Dalby KN. Lee J, et al. ACS Med Chem Lett. 2023 Sep 22;14(10):1396-1403. doi: 10.1021/acsmedchemlett.3c00305. eCollection 2023 Oct 12. ACS Med Chem Lett. 2023. PMID: 37849534 Free PMC article.
90 results