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Adiabatic Processes. Laplace’s Theoremis obtained . Typically, . integration algorithms are used: new positions and velocities for all atoms are computed in closed form through simple relations involving positions and velocities at previous steps. Standard explicit schemes are simple to formulate and fast to propagate, but they impICLE 发表于 2025-3-22 14:59:18
Theoretical and Mathematical Physicsy of new molecules with desired properties, such as new pharmaceutical drugs. The use of molecular simulations and the increasing performance of modern computers makes it now possible to study the precise physicochemical nature of protein—ligand interactions, protein engineering, solvation phenomenaICLE 发表于 2025-3-22 20:48:18
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https://doi.org/10.1007/978-94-010-2254-5ber of atomic interactions involved. For aqueous-phase simulations the computational burden associated with solvent water molecules can easily outstrip that associated with the macromolecule, even though the behavior of the solvent itself may not be of much interest. Not surprisingly therefore, cons