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SUMMARY:From Computational Chemistry to Computational Microbiology: A Few 
 Successes and Many Challenges - Professor Syma Khalid\, University of Oxfo
 rd
DTSTART:20231025T133000Z
DTEND:20231025T143000Z
UID:TALK201067@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:Computational chemistry and in particular\, molecular simulati
 on has been a key part of the chemist’s toolkit for decades. However\, w
 ithin the biological sciences\, molecular simulations have been far slower
  in achieving wide-spread acceptance/adoption for a combination of reasons
 . I will discuss how we are using principles of computational chemistry to
  construct molecular representations of bacterial cell envelopes that acco
 unt for as much of the molecular complexity as is feasible. I will discuss
  some of the unexpected phenomena we have observed directly as a consequen
 ce of accounting for molecular heterogeneity and realistic levels of crowd
 ing and how this has helped us generate new hypotheses. For example\,  pos
 sible mechanisms via which antimicrobial peptides move between the two mem
 branes of the cell envelope. I will also describe the challenges we face i
 n (i) ensuring such complex simulations are well-equilibrated and (ii) ext
 racting the signals from the noise of vast array of molecular interactions
 . It is highly likely that deep learning methods will have a big role to p
 lay in the latter.
LOCATION:Unilever Lecture Theatre\, Yusuf Hamied Department of Chemistry
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