Structure prediction, molecular dynamics simulation and docking studies of d-specific dehalogenase from rhizobium sp. Rc1

• Main Authors: Sudi, Ismaila Yada, Wong, Ee Lin, Tan, Kwee Hong Joyce, Shamsir, Mohd. Shahir, Jamaluddin, Haryati, Huyop, Fahrul
• Format: Article
• Language: English
• Published: MDPI 2012
• Subjects: QD Chemistry
• Online Access: http://eprints.utm.my/id/eprint/47548/1/IsmailaYadaSudi2012_StructurePredictionMolecularDynamicsSimulation.pdf; http://eprints.utm.my/id/eprint/47548/; http://dx.doi.org/10.3390/ijms131215724

Currently, there is no three-dimensional structure of D-specific dehalogenase (DehD) in the protein database. We modeled DehD using ab initio technique, performed molecular dynamics (MD) simulation and docking of D-2-chloropropionate (D-2CP), D-2-bromopropionate (D-2BP), monochloroacetate (MCA), mon...