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Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules., , , , и . J. Comput. Aided Mol. Des., 35 (7): 853-870 (2021)Parallel Analysis in MDAnalysis using the Dask Parallel Computing Library., , , и . SciPy, стр. 64-72. scipy.org, (2017)PMDA - Parallel Molecular Dynamics Analysis., , , , , и . SciPy, стр. 134-. scipy.org, (2019)MPI-parallel Molecular Dynamics Trajectory Analysis with the H5MD Format in the MDAnalysis Python Package., и . SciPy, стр. 40-48. scipy.org, (2021)Learning Everywhere: Pervasive Machine Learning for Effective High-Performance Computation., , , , , , , , , и 3 other автор(ы). IPDPS Workshops, стр. 422-429. IEEE, (2019)MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations., , , , , , , , , и 1 other автор(ы). SciPy, стр. 98-105. scipy.org, (2016)datreant: persistent, Pythonic trees for heterogeneous data., , , , и . SciPy, стр. 51-56. scipy.org, (2016)MDAnalysis: A toolkit for the analysis of molecular dynamics simulations, , , и . Journal of Computational Chemistry, 32 (10): 2319-2327 (2011)Ligandbook: an online repository for small and drug-like molecule force field parameters., , и . Bioinform., 33 (11): 1747-1749 (2017)