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英文字典中文字典相关资料:


  • Solvation Theory and Molecular Dynamics | Nature Research . . .
    Molecular Dynamics (MD): A computational simulation technique that models the physical movements of atoms and molecules, providing detailed insights into system evolution over time Solvation
  • Using MD simulations to calculate how solvents modulate . . .
    2 3 Simulation Our approach here is to use alchemical free energy calculations based on molecular dynamics simulations 42,43 to compute solvation free energies for solutes in solution After construction of our test set, we generate input files for free energy calculations for all solute-solvent pairs in the set
  • Solvation effects, structural, vibrational analysis, chemical . . .
    The system was coupled to a bath with a constant pressure of 1 bar and a coupling time of τP = 2 ps The electrostatic interactions have been intended using the Particle-Mesh Ewald (PME) technique, with a cut-off distance of 10 Å and a time step of 2 fs A molecular dynamics (MD) simulation was conducted for duration of 20 ns
  • Solvation energetics of proteins and their aggregates . . .
    A theoretical framework to analyze the solvation effects with an explicit solvent is introduced by adopting the energy-representation theory of solvation, and the connection of the solvation free energy to the protein structure and the aggregation tendency is quantitatively described in combination with all-atom molecular dynamics simulations
  • Calculation of solvation force in molecular dynamics . . .
    Using the solvation free energies and forces derived from the PB equation, one can further perform binding free energy calculations (23, 24, 25) and molecular dynamics simulations (26, 27) Luo et al developed a numerical method to generate solvation forces on atoms in energy-conserved molecular dynamics simulations (26)





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