Chem167_L12_May14

Or abstract s etermining e nergetically f avorable p

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Unformatted text preview: uench many identical groups Massachusetts 02138A n ew method is proposed f or d etermining e nergetically f avorable p ositions and o rientations A n ew method igroups on fhe f or f unctional s proposed t or ABSTRACT s etermining e nergetically f avorable p ositions d urface of proteins with k nown t hree-dimensional structure. f or f 1,000 to 5 groups on t f a and o rientations F romunctional ,000 copies ohe f urface of proteins wr andomly t hree-dimens unctional group are ith k nown placed in the ite and subjected to s 1,000 to 5,000 nergy o insional structure. F rom imultaneous e copiesmf a i mization nd/or are r andomly placed ynamf unctional agroup quenched m olecular din the i ite T he r esulting tunctionality m e nergy pinscs. and subjected f o s imultaneousaps of a mrot ein receptor site, w hich can take a ccount of its i mization a nd/or quenched m olecular dynamflexibility, can be used f or the m aps o a p roics. T he r esulting f unctionality a nalysisf of protein igand i site, w hich and rational d r u g i et ein rleceptornteractions can take a ccount of dts sign. A pplication of t f or the a nalysis o ialic flexibility, can be usedhe m ethod t o the fsp roacid igand i site of the nfluenza coat r rotein, tein lb indingnteractions iand rational dp u g deh emagglutinin, yields he m ethod t o the sialic sign. A pplication of tf unctional g roup m inima t cid correspond of the i nfluenza c l igand in a ahat b inding site with those of the oat p rotein, c ocrystal structure. h emagglutinin, yields f unctional g roup m inima that correspond with those of the l igand in a c ocrystal structure. Key w ords: drugdesign, l igand-binding, hem agglutinin, f unctional g roups, MCSS Key w ords: drugdesign, l igand-binding, hem agglutinin, f unctional g roups, INTRODUCTION MCSS The design of ligands t hat bind strongly to key INTRODUCTION regions of biologically important molecules (e.g., enzyme adesign ites,igands t hat bind sso as to inhibit The ctive s of l receptor proteins) trongly to key or a lter t biologically is t he essence of drug design. regions ofheir activity important molecules (e.g., enRational approaches to t his problem o inhibit zyme active sites, receptor proteins) so as ta re still oimited.'their his report, we propose a fmethod esign. l r a lter I n t activity is t he essence o drug d based Rn energy minimizatiodquenched molecular still o ational approaches to t his problem a re dylimited.'fornt he determinationropose a method based namics I t his report, we p of energetic...
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