computer modeling in molecular biology.pdf

40 D. J; Osnuthorue and I? K. C. PaulTable 3-1. (continued).Examples of system studied Remarks Referenceapolyalanine 13 residuesRGD containing peptidescyclic endothelin antagonistendothelin-Ienkephalin derivativeH helix of myoglobinmotilinc(D-Ala-Phe-Val-Lys-Trp-Phe)neuropeptide Yvasopressin and antagonistspolyalanineAla and Val peptidesnr-Pro-Gly-Asp-Valcyclolinopeptide Agramicidin channelsphysalaemin analoguesoxytocinblocked dipeptideslgGl hinge peptide derivativeribunuclease A S-peptide(Gly)*30 and (Ala)*30human calcitonin gene-relatedpeptidealamethicinvasoactive intestinal peptideanalogueMCH and analoguesantagonists of LHRHMD in vacuo and solventMD and NMR dataMD with NMR distanceconstraintsMD and NMR derivedconstraintsMD in solventMD in waterNOE-restrained MDMD with DMSO as solvenlMD at 600 KMD using NMR datalong MD at hightemperatureMD with specialisedsampling2.211s MD in waterMD in vacuo and solventMD with waterNOE-restrained MDconformational searchand MDMD in waterNOE-restrained MD invacuo and in solventMD in waterMD in vacuo and waterNOE-restrained MDsimulation in waterMD compared with NMRdataNOE-restrained MDsimulation in solventsMD compared with nmrconformational searchingand MDDaggett and Levitt, 1992Bogusky et al., 1992Krystek et al., 1992Saudek et al., 1991,Krystek et al., 1991,Reily and Dunbar, 1991Smith and Pettitt, 1991,Smith et al., 1991Soman et al., 1991Edmonson et al., 1991Mierke and Kessler, 1991MacKerell, 1991Schmidt et al., 1991Daggett et al., 1991Tobias and Brooks, 1991Tobias et al., 1991Saviano et al., 1991,Castiglione et al., 1991Chiu et al., 1991Holzemann et al., 1991Ward et al., 1991Tobias et al., 1990Kessler et al., 1991TiradoRives andJorgensen, 1991DiCapua et al., 1991Breeze et al., 1991Fraternali, 1990Fry et al., 1989Paul et al., 1989Paul et al., 1989