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Membrane interactions of the globular domain and the hypervariable region of KRAS4b define its unique diffusion behavior.
Goswami D, Chen D, Yang Y, Gudla PR, Columbus J, Worthy K, Rigby M, Wheeler M, Mukhopadhyay S, Powell K, Burgan W, Wall V, Esposito D, Simanshu DK, Lightstone FC, Nissley DV, McCormick F, Turbyville T. Goswami D, et al. Among authors: lightstone fc. Elife. 2020 Jan 20;9:e47654. doi: 10.7554/eLife.47654. Elife. 2020. PMID: 31958057 Free PMC article.
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.
Stroet M, Caron B, Engler MS, van der Woning J, Kauffmann A, van Dijk M, El-Kebir M, Visscher KM, Holownia J, Macfarlane C, Bennion BJ, Gelpi-Dominguez S, Lightstone FC, van der Storm T, Geerke DP, Mark AE, Klau GW. Stroet M, et al. Among authors: lightstone fc. J Comput Aided Mol Des. 2023 Aug;37(8):357-371. doi: 10.1007/s10822-023-00511-7. Epub 2023 Jun 13. J Comput Aided Mol Des. 2023. PMID: 37310542 Free PMC article.
Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins.
Ingólfsson HI, Neale C, Carpenter TS, Shrestha R, López CA, Tran TH, Oppelstrup T, Bhatia H, Stanton LG, Zhang X, Sundram S, Di Natale F, Agarwal A, Dharuman G, Kokkila Schumacher SIL, Turbyville T, Gulten G, Van QN, Goswami D, Jean-Francois F, Agamasu C, Chen D, Hettige JJ, Travers T, Sarkar S, Surh MP, Yang Y, Moody A, Liu S, Van Essen BC, Voter AF, Ramanathan A, Hengartner NW, Simanshu DK, Stephen AG, Bremer PT, Gnanakaran S, Glosli JN, Lightstone FC, McCormick F, Nissley DV, Streitz FH. Ingólfsson HI, et al. Among authors: lightstone fc. Proc Natl Acad Sci U S A. 2022 Jan 4;119(1):e2113297119. doi: 10.1073/pnas.2113297119. Proc Natl Acad Sci U S A. 2022. PMID: 34983849 Free PMC article.
Exploring CRD mobility during RAS/RAF engagement at the membrane.
Nguyen K, López CA, Neale C, Van QN, Carpenter TS, Di Natale F, Travers T, Tran TH, Chan AH, Bhatia H, Frank PH, Tonelli M, Zhang X, Gulten G, Reddy T, Burns V, Oppelstrup T, Hengartner N, Simanshu DK, Bremer PT, Chen D, Glosli JN, Shrestha R, Turbyville T, Streitz FH, Nissley DV, Ingólfsson HI, Stephen AG, Lightstone FC, Gnanakaran S. Nguyen K, et al. Among authors: lightstone fc. Biophys J. 2022 Oct 4;121(19):3630-3650. doi: 10.1016/j.bpj.2022.06.035. Epub 2022 Jul 1. Biophys J. 2022. PMID: 35778842 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: lightstone fc. 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
The confluence of machine learning and multiscale simulations.
Bhatia H, Aydin F, Carpenter TS, Lightstone FC, Bremer PT, Ingólfsson HI, Nissley DV, Streitz FH. Bhatia H, et al. Among authors: lightstone fc. Curr Opin Struct Biol. 2023 Jun;80:102569. doi: 10.1016/j.sbi.2023.102569. Epub 2023 Mar 24. Curr Opin Struct Biol. 2023. PMID: 36966691 Review.
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: lightstone fc. 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.
92 results