1、會計學(xué)1蛋白質(zhì)折疊與分子動力學(xué)模擬蛋白質(zhì)折疊與分子動力學(xué)模擬 PDB Holdings List: 10-Jul-2001 Molecule TypeProteins, Peptides, and VirusesProtein/Nucleic Acid ComplexesNucleic AcidsCarbohydratestotalExp. Tech.X-ray Diffraction and other117015605801412855NMR19267338442387Theoretical Modeling28819230330total139156529871815572一切重要的生命

2、活動都離一切重要的生命活動都離不開蛋白質(zhì)，蛋白質(zhì)是不開蛋白質(zhì)，蛋白質(zhì)是生命活動的主要承擔(dān)者生命活動的主要承擔(dān)者生長，運動，呼吸，消化，免疫，代謝，生殖，光合作用，以至于神經(jīng)活動都離不開蛋白質(zhì) ）4()(21)(21)(21).,()(066121202021ijjjiijjiijbbNiirqqrCrCnCosKKKbbKrrrVrV2)(02/1bbKVbb20)(21bbKVbb20)(21KV)(1 (nCosKV2)(21KV)()(4)(612rrrV612)(rBrArVijjirqq04溶劑化自由能溶劑化自由能將分子由真空轉(zhuǎn)移到溶液中引起的自由將分子由真空轉(zhuǎn)移到溶液中引起的自由能

3、的改變能的改變polvdwcavsolGGGGkvdwcavSAGGsurface area AI (rN) of atom i is defined using the approximate analytical expression of Hasel et al. (1988):)6()(1)(1NitotiijijijitotiNiArbppArA)7()(4solitotirrA) 8 (2)(1)2( )(20)(1soljiijijijijsjisolisoljiijijijrrrrrrrrrrrrrrrrrrbe=80i =2-4Poisson equation and Poi

4、sson-Boltzmann equation)(4)(2rr)(4)()()(10008)(4)(sinh)()(2rrrrTkIeNrrrrBAboundary conditions:nnEeIiI=Epqpq=14rpqpqpq=(-Kr)4rexpBoundary integral equations12=G+ndA-dAiIisjIijjsjIijjn()12= -nd A+d AiEsjEijjsjEijjn()(21ireaciipolrqGdVrrreac)()(21GpolvacsolreaciipolRqG211(166）式使將它們并為一個表達第二、第三項相似，促半徑有效原子BornRRqrqqrqqRqrqqGiniiininiiijjininijijjiniiininijijjiele21111112111)11 (166)11 (332332)11 (166332225