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651 results

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Machine Learning-Driven Multiscale Modeling: Bridging the Scales with a Next-Generation Simulation Infrastructure.
Ingólfsson HI, Bhatia H, Aydin F, Oppelstrup T, López CA, Stanton LG, Carpenter TS, Wong S, Di Natale F, Zhang X, Moon JY, Stanley CB, Chavez JR, Nguyen K, Dharuman G, Burns V, Shrestha R, Goswami D, Gulten G, Van QN, Ramanathan A, Van Essen B, Hengartner NW, Stephen AG, Turbyville T, Bremer PT, Gnanakaran S, Glosli JN, Lightstone FC, Nissley DV, Streitz FH. Ingólfsson HI, et al. Among authors: aydin f. J Chem Theory Comput. 2023 May 9;19(9):2658-2675. doi: 10.1021/acs.jctc.2c01018. Epub 2023 Apr 19. J Chem Theory Comput. 2023. PMID: 37075065 Free PMC article.
Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework.
López CA, Zhang X, Aydin F, Shrestha R, Van QN, Stanley CB, Carpenter TS, Nguyen K, Patel LA, Chen D, Burns V, Hengartner NW, Reddy TJE, Bhatia H, Di Natale F, Tran TH, Chan AH, Simanshu DK, Nissley DV, Streitz FH, Stephen AG, Turbyville TJ, Lightstone FC, Gnanakaran S, Ingólfsson HI, Neale C. López CA, et al. Among authors: aydin f. J Chem Theory Comput. 2022 Aug 9;18(8):5025-5045. doi: 10.1021/acs.jctc.2c00168. Epub 2022 Jul 22. J Chem Theory Comput. 2022. PMID: 35866871
Generating Protein Structures for Pathway Discovery Using Deep Learning.
Georgouli K, Stephany RR, Tempkin JOB, Santiago C, Aydin F, Heimann MA, Pottier L, Zhang X, Carpenter TS, Hsu T, Nissley DV, Streitz FH, Lightstone FC, Ingolfsson HI, Bremer PT. Georgouli K, et al. Among authors: aydin f. J Chem Theory Comput. 2024 Oct 22;20(20):8795-8806. doi: 10.1021/acs.jctc.4c00816. Epub 2024 Oct 10. J Chem Theory Comput. 2024. PMID: 39388723 Free PMC article.
Fluids and Electrolytes under Confinement in Single-Digit Nanopores.
Aluru NR, Aydin F, Bazant MZ, Blankschtein D, Brozena AH, de Souza JP, Elimelech M, Faucher S, Fourkas JT, Koman VB, Kuehne M, Kulik HJ, Li HK, Li Y, Li Z, Majumdar A, Martis J, Misra RP, Noy A, Pham TA, Qu H, Rayabharam A, Reed MA, Ritt CL, Schwegler E, Siwy Z, Strano MS, Wang Y, Yao YC, Zhan C, Zhang Z. Aluru NR, et al. Among authors: aydin f. Chem Rev. 2023 Mar 22;123(6):2737-2831. doi: 10.1021/acs.chemrev.2c00155. Epub 2023 Mar 10. Chem Rev. 2023. PMID: 36898130 Free PMC article. Review.
651 results