Hybrid__ CMSP Seminar (Atomistic Simulation Webinar Series): Wednesday, 21 December 2021 at 11:00 am

[CMSP Seminars Secretariat]

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Atomistic Simulation Webinar Series
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HYBRID SEMINAR_

Zoom + LB Budinich Lecture Hall



** * * Wednesday, 21 December 2021 at 11:00 a.m.*** * **

Speaker: *Valerio Rizzi*    (IIT, Istituto Italiano di Tecnologia, 
Genova, Italy)

Title: *Modern Enhanced Sampling techniques*

Register in advance at:
https://zoom.us/meeting/register/tJwuf-muqTkqHtaiFAuUgxSr-KgxkHsR3XKG
After registering, you will receive a confirmation email containing 
information about joining the seminar.


_Abstract_:

Computers are routinely used to study matter at the atomistic level with 
methods such as molecular dynamics. However, the typical timescale that 
simulations can access is critically limited by the fact that atomic 
motion unfolds in femtoseconds. Enhanced sampling approaches were 
introduced to address this timescale problem. Such techniques accelerate 
a system’s dynamics along carefully chosen collective variables, 
facilitating the crossing of the kinetic barriers underlying rare 
events. In this talk we will discuss techniques that we have recently 
developed to perform enhanced sampling (On-the-fly probability enhanced 
sampling, OPES) and to craft CVs (Deep-LDA). We will show how these 
approaches allow us to overcome some of the limitations present in the 
field and we will show their application to a number of problems, 
including crystallization, ligand binding and the autoionization of water.

- Invernizzi, M.; Parrinello, M. Rethinking Metadynamics: From Bias 
Potentials to Probability Distributions. J. Phys. Chem. Lett. 2020, 11, 
2731−2736
- Bonati, L.; Rizzi, V.; Parrinello, M. Data-Driven Collective Variables 
for Enhanced Sampling. J. Phys. Chem. Lett. 2020, 11, 2998−3004
- Rizzi, V.; Bonati, L.; Ansari, N.; Parrinello, M. The role of water in 
host-guest interaction. Nat. Commun. 2021, 12, 93


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CMSP Seminars support:OnlineCMSP at ictp.it  

CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

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