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BIOMODE - New Modelisation and Simulation Model |
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Principal Investigators: Medhi DJAFARI-ROUHANI - Daniel ESTEVE
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TECHNICAL DESCRIPTION
BIOMODE is a new model to calculate molecular interactions for chemical or biological applications. Compared to existing methods, BIOMODE integrates molecular flexibility for the step by step description of two molecular interactions from an original site. Total energy in this iterative process is minimized and there is flexibility of both molecules for each step. The flexibility of this approach provides a more realistic model which takes into account the variability of molecular interactions, and identifies the possible results of these interactions, which is impossible with existing rigid molecular models.
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