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Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations.
Carles Curutchet
Josep Maria Bofill
Begoña Hernández
Modesto Orozco
F. Javier Luque
Published in:
J. Comput. Chem. (2003)
Keyphrases
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molecular dynamics
three dimensional
molecular dynamics simulations
dna computing
drug discovery
numerical simulations
molecular structures
neural network
high performance computing
protein folding
decomposition methods
low energy
van der waals