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Enhanced sampling methods for molecular dynamics simulations
J Hénin, T Lelièvre, MR Shirts, O Valsson… - ar** algorithmic approaches for the rational design and discovery of materials can
enable us to systematically find novel materials, which can have huge technological and …
enable us to systematically find novel materials, which can have huge technological and …
Gaussian accelerated molecular dynamics: Principles and applications
Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for
simultaneous unconstrained enhanced sampling and free energy calculations of …
simultaneous unconstrained enhanced sampling and free energy calculations of …
Bridging molecular docking to molecular dynamics in exploring ligand-protein recognition process: An overview
V Salmaso, S Moro - Frontiers in pharmacology, 2018 - frontiersin.org
Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …
1980s. Given the low computational resources of the time, the first molecular modeling …