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SUMMARY:A systematic conformational searching method - Mengman Wei\, Unive
 rsity of Cambridge
DTSTART:20210217T143000Z
DTEND:20210217T150000Z
UID:TALK153859@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:The study of molecule structures is a fundamental step for und
 erstanding a chemical process\, which involves the rearrangement of atoms 
 between reactants. In addition\, conformational analysis can help study an
 d predict the properties of compounds. For examples\, protein folding is o
 ne illustration of its function. And the conformational behaviors of polym
 ers could determine materials’ properties such as elasticity and strengt
 h. The geometry of a molecule is also closely associate with its molecular
  potential energy\, which is a key factor influencing its stability and re
 activity. Exploring potential energy surface(PES) of a molecule and locati
 ng its minima\, which is called conformational searching problem\, has bee
 n hold of great interest for a long time.\n\nConformational searching meth
 ods have been developed so far can be broadly divided on the basis of the 
 conformers generating strategy employed: systematic and stochastic. System
 atic method obtains new conformations by changing a molecule exhaustively 
 according to setting criteria. A major drawback of systematic searching is
  that the number of structures generated increases dramatically as well as
  the running time\, with the increase of the rotatable bonds\, which is no
 rmally called combinatorial explosion. Stochastic methods prioritise speed
  to look for representatives but lack of full scanning of potential energy
  surface\, and can then miss the global minimum. How to do fast and accura
 te conformational searching is a major challenge.\n\nA new systematic conf
 ormational searching method was developed\, based on an assumption that th
 e structures of local minima are similar to diamond lattice\, and then the
 se conformers may be found by rotating structures lying on diamond lattice
  systematically. The conformations’ coordinates and energy can then be c
 alculated with integer arithmetic and evaluated with simple energy equatio
 ns\, separately\, this should fasten systematic searching. A series tests 
 were conducted on acyclic alkanes and compared with a commonly used commer
 cial software Maestro\, and the results showed that this method was able t
 o do systematic conformational searching exhaustively\, accurately and fas
 t.\n
LOCATION:Zoom: Meeting ID: 971 8360 9971 Passcode: 458262
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