Event Information
Modification of Charmm/CSFF
- Abstract:
Previous molecular mechanics calculation result on energy of the a -D-glucose by using Charmm/CSFF contradicted the quantum mechanical calculation and experimental results. In order to do SMD (steered molecular dynamics) simulation on polysaccharide, a reliable molecular mechanics force field is needed. Therefore, modification of the Charmm/CSFF is being made to improve the capability of reproducing the preferred conformation of a -D-glucose. The conformation of a -D-glucose calculated by modified Charmm/CSFF agrees better with the quantum mechanical calculation result than previous Charmm/CSFF. SMD and REM (replica exchange method) SMD simulation is running on different polysaccharide by using the modified Charmm/CSFF to study the mechanical property of polysaccharide.
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