CORDIS Project
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This project aims to enhance atomistic simulation methods to extend their time scale to milliseconds, focusing on applications in drug design and crystallization. It seeks to compute the lifetime of ligand-protein interactions and study nucleation mechanisms in crystal growth, addressing challenges relevant to engineer…
We propose to extend the time scale accessible to atomistic-based simulation methods from the current range to millisecond and beyond without special-purpose machines.
We shall do this by combining and extending two recent developments: a recent reformulation of the enhanced sampling problem into a powerful variational principle that opens a wealth of possibilities and provides a novel and fruitful standpoint for new developments; and a procedure for extracting rates from enhanced runs.
We s…
UNIVERSITA DELLA SVIZZERA ITALIANA
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