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SUMMARY:Enhancing local fluctuations to study rare event transitions - Jay
 ashrita Debnath\, Max Planck Institute of Biophysics\, Germany
DTSTART:20220606T133000Z
DTEND:20220606T140000Z
UID:TALK173255@talks.cam.ac.uk
CONTACT:Dr Venkat Kapil
DESCRIPTION:Many physical\, chemical or biological processes of interest i
 nvolve studying transitions of a system between metastable states separate
 d by high free energy barriers. Due to these barriers\, such transitions r
 arely occur in conventional molecular dynamics simulations. A plethora of 
 enhanced sampling techniques has been developed in the past decade to miti
 gate this problem. These techniques\, however\, were designed either to au
 gment the number of transitions or to calculate dynamic properties. Recent
 ly\, we developed a new enhanced sampling method that allows one to calcul
 ate static and dynamic properties. In our method\, Gaussian Mixture Based 
 Enhanced Sampling\, the known metastable states are discriminated against 
 using a set of descriptors. The fluctuations of these descriptors in the d
 ifferent states are then fitted to Gaussian Mixtures. Then\, a bias potent
 ial is built from this fit such that it can enhance the fluctuations of th
 e system only within the states while allowing the system to transition be
 tween states in an unbiased manner. We exemplified the effectiveness of ou
 r method in cases of a chemical reaction and ligand unbinding.
LOCATION:see in special message
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