酶与抑制剂小分子相互作用和识别的计算机模拟-物理化学专业毕业论文.docxVIP

AbstractMolecular Abstract Molecular recognition is of central importance in biology and pharmacology．It underlies the action of hormones．the control of DNA transcription．the recognition of Antigens—Antibody in the immune system，the catalysis of chemical reactions by enzymes and the actions of many drugs．Calculations of absolute binding free energy play a very important role in the studv of the mechanism and dynamics of the molecular recognition．The orientation of chemical reactions depends 011 the sign of binding flee energy and the tendency depending on its corresponding value．Many groups have invested ingenuity and effort in the development of such models． Recently,much attention has been paid to studying of interactions and recognition of bio—molecules by computer simulation approach．Molecule docking is one of the important simulation approaches and has many applications．The SO—called molecule docking is to examines whether the two molecules call bind and predict t11e binding mode based 011 the three—dimensional structures ofmolecuIes．From the view ofthermodynamics．native complex is the structure with the lowest binding free energy．Therefore，the aim of docking is to find the COIlformation with the 10west binding flee energy．There are important content in this P叩el· 1 Primary sequence of SARS E protein was aligned by bioinformatics methods．The possible 3-D structure of E protein were constructed using Insight II／biopolymer module， molecular dynamics methods was adapted to obtained the most stabilized conformation at liberty，the reliability of SARS E proteins model is evaluated with Profile一3D．Active site and key residue were predicted according to conserved region and variable region of sequence． Memberan protein E was embedded POPC．The simulation result is helpful of providing insights into understanding the functions of SARS E proteins and to establish molecular models and target for screening anti-SARS drug design． 2．We have examhied the anti一(SARS 3CL9”、activ