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MSMBuilder2: Modeling Conformational Dynamics on the Picosecond to Millisecond Scale

, , , , , and . Journal of Chemical Theory and Computation, 7 (10): 3412-3419 (2011)PMID: 22125474.
DOI: 10.1021/ct200463m

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SCISSORS: Practical Considerations., , and . Journal of Chemical Information and Modeling, 54 (1): 5-15 (2014)Anatomy of High-Performance 2D Similarity Calculations., , and . Journal of Chemical Information and Modeling, 51 (9): 2345-2351 (2011)METCC: METric learning for Confounder Control Making distance matter in high dimensional biological analysis., , , and . CoRR, (2018)WILDS: A Benchmark of in-the-Wild Distribution Shifts., , , , , , , , , and 13 other author(s). ICML, volume 139 of Proceedings of Machine Learning Research, page 5637-5664. PMLR, (2021)Error Bounds on the SCISSORS Approximation Method., and . Journal of Chemical Information and Modeling, 51 (9): 2248-2253 (2011)Accelerating chemical similarity search using GPUs and metric embeddings.. Stanford University, USA, (2011)Hard Data on Soft Errors: A Large-Scale Assessment of Real-World Error Rates in GPGPU, and . CoRR, (2009)RxRx1: A Dataset for Evaluating Experimental Batch Correction Methods., , , , , , , , , and 2 other author(s). CVPR Workshops, page 4285-4294. IEEE, (2023)SCISSORS: A Linear-Algebraical Technique to Rapidly Approximate Chemical Similarities., and . Journal of Chemical Information and Modeling, 50 (6): 1075-1088 (2010)SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs., , and . Journal of Chemical Information and Modeling, 50 (4): 560-564 (2010)