BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//CERN//INDICO//EN
BEGIN:VEVENT
SUMMARY:CMSP Seminar (Atomistic Simulation Seminar Series): Enhanced Sampl
 ing Methods for Complex Molecular Systems
DTSTART;VALUE=DATE-TIME:20260422T093000Z
DTEND;VALUE=DATE-TIME:20260422T100000Z
DTSTAMP;VALUE=DATE-TIME:20260524T033033Z
UID:indico-event-11328@ictp.it
DESCRIPTION:\n	Ramsha Javed\n	(ICTP)\n\n	 \n	Abstract:\n	Molecular dynami
 cs simulations provide atomistic insight into chemical and biological proc
 esses\, but their application is often limited by inefficient sampling of 
 rare events separated by high free-energy barriers. In my talk\, I will fi
 rst introduce the key challenges associated with exploring complex free-en
 ergy landscapes and briefly review commonly used enhanced sampling approac
 hes. I will discuss general strategies to overcome these limitations by em
 ploying hybrid enhanced sampling approaches [1\, 2].  I will then discuss
  some of the applications of the methods\, highlighting how these approach
 es lead to converged estimation of free energies.\n	 \n	References:\n	[1]
  Exploring high dimensional free energy landscapes: Temperature accelerate
 d sliced sampling\, Awasthi and Nair\, J. Chem. Phys. 146\, 094108 (2017)\
 n	[2] Buckets instead of Umbrellas for enhanced sampling and Free energy s
 urfaces\, Javed\, Kapakayala and Nair\, J. Chem. Theory Comput.  20\, 19\
 , 8450–8460 (2024)\n	 \n\n	Zoom registration link:https://zoom.us/meeti
 ng/register/fiZgd05VQCCrIGSeEuLvkw\n	 \n\n//indico.ictp.it/event/11328/
LOCATION: Euler Lecture Hall (Leonardo Building) and via Zoom 
URL://indico.ictp.it/event/11328/
END:VEVENT
END:VCALENDAR