1、由政由政府部门和工业界参与，府部门和工业界参与，日本日本科技厅支持科技厅支持2020个实验室参与，日本理个实验室参与，日本理化所，化所，,Roche，Novgen,Compaq，MSI,。IPDB Holdings List:10-Jul-2001 Molecule TypeProteins,Peptides,and VirusesProtein/Nucleic Acid ComplexesNucleic AcidsCarbohydratestotalExp.Tech.X-ray Diffraction and other117015605801412855NMR19267338442387T
2、heoretical Modeling28819230330total139156529871815572一切重要的生命活动都离一切重要的生命活动都离不开蛋白质，蛋白质是不开蛋白质，蛋白质是生命活动的主要承担者生命活动的主要承担者生长，运动，呼吸，消化，免疫，代谢，生殖，光合作用，以至于神经活动都离不开蛋白质 1、ComputerSimulationofLiquidM.P.AllenandD.J.Tildosley，19872、MolecularModellingPrinciplesandApplicationAdrewRLeach，19963、ComputerSimulationofBiom
3、olecularSystemsTheoreticalandExperimentApplication,VolI,II,III，1993WilfredF.vanGunsteren,PaulK.WeinerandAnthonyJ.Wilkinson4、ComputationalBiochemistryandBiophysicsO.M.Becker,A.D.Mackerell,Jr.B.RouxandM.Watanable2001）4()(21)(21)(21).,()(066121202021ijjjiijjiijbbNiirqqrCrCnCosKKKbbKrrrVrV 43a1溶液,43b1真空
4、 OC=ONTNH2 OMCO-NLNH3 OAOH糖，脂NR芳环 OW水NZArgNH2 NNH肽NEArgNH2)(02/1bbKVbb20)(21bbKVbb20)(21KV)(1(nCosKV2)(21KV)()(4)(612rrrV612)(rBrArVijjirqq04NHCOCHCH2CH3r(OH)HOHq(O)q(H)q(M)r(OM)SPC/E1.0109.470.84720.42380.00.0TCP4P0.9572104.520.00.52-1.040.8溶剂化自由能溶剂化自由能将分子由真空转移到溶液中引起的自由将分子由真空转移到溶液中引起的自由能的改变能的改变polv
5、dwcavsolGGGGkvdwcavSAGGsurface 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)(1soljiijijijijsjisolisoljiijijijrrrrrrrrrrrrrrrrrrb e=80i=2-4Poisson equation and Poisson-Boltzmann eq
6、uation)(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）式使将它们并为一个表达第二、第三项相似，促半径有效原子BornRRqrqqrqqRqrqqGiniiininiiijjininijijjiniiininijijjiele21111112111)11(166)11(332332)11(166332225.05.02211)2/()()()11(166ijijjiijDijijGBninjGBjipolRrDRRReRrffqqG
