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10 September 2007 Poster Session 1: 17:20-19:00
P001 Biomolecular simulation studies of anti-cancer mechanism by a DACA derivative.
S.A. Kumar, C.J. Cardin, M.G.B. Drew, A.L. Brogden and N.H. Hopcroft
P002 Molecular dynamics approach in modelling the mature form of the SpeB cysteine protease from zymogen form: structural properties and implications in pathogenicity
D. Bilotta, L. De Gioia and P. Fantucci
P003 Caught in action: protein-G oligomerization
J.M. Bui, J.A. Gsponer, J.C. Wooley, M. Vendruscolo, A. McCammon and C.M. Dobson
P004 NMR structural studies of mismatched DNA base pairs and their interaction with E. coli MutS protein
T. Cheung, F. Vendeix, R. Banks and V. Ramesh
P005 A unifying model links cooperative and hierarchical folding scenarios
M. Compiani
P006 Metalloprotein simulations: who’s afraid of the big bad transition metal?
R.J. Deeth and C. Diedrich
P007 Ligand field molecular mechanics calculations on copper type 3 enzymes
C. Diedrich and R.J. Deeth
P008 Interactions between the human sigma class glutathione transferase active site and non-glutathione ligands.
J.U. Flanagan, J.E. Weber, A.G. Clark, A. Oakley and J.D. Hayes
P009 b-sheet capping: signals that initiate and terminate b-sheet formation
F. Farzadfard, N. Gharaei, S.-A. Marashei and H. Pezeshk
P010 A coupled equilibrium shift mechanism in calmodulin-mediated signal transduction
J. Gsponer, J. Christodoulou, A. Cavalli, B. Richter, C.M. Dobson and M. Vendruscolo
P011 Liquid-phase partition function from computer simulation
R.H. Henchman
P012 Investigation of solvent effect on properties and activities of amino acids: glycine, alanine, leucine, serine, lysine, asparagine, histidine and phenyl alanine
M. Heshmat
P013 A comperative study to demonstrate diversity of ectoenzyme in retina of different animal species: a comprehensive study
S. Hussain
P014 Using simulation cell theory to calculate the thermodynamics of protein-ligand binding.
S. Jem Irudayam and R.H. Henchman
P015 NMR studies of the binding of peptidyl transferase inhibitor antibiotics to conserved secondary structural motifs of 23S ribosomal RNAs
J. King, C. Shammas and V. Ramesh
P016 Cytochrome P450 reactivity and specificity from QM/MM mechanistic modelling
R. Lonsdale, J.N. Harvey and A.J. Mulholland
P017 The conformational landscape of the ribosomal protein S15 and its influence on the protein interaction with 16S RNA
T. Créty and T.E. Malliavin
P019 Exploiting protein flexibility in the structure-based design of selective kinase inhibitors
M.P. Mazanetz, I.M. Withers, C.A. Laughton and P.M. Fischer
P020 Effects of high pressure on morphinone reductase studied by computational methods
T. McGrory, J. Pang, N. Scrutton and M. Sutcliffe
P021 Protein structure and dynamics in ionic liquids. Insights from molecular dynamics simulation studies
N.M. Micaêlo and C.M. Soares
P022 Molecular dynamics study of chemically engineered GFP mutants: comparison of intramolecular FRET efficiency
F.L. Mitchell, F. Frank, G.E. Marks, M. Suzuki, K.T. Douglas and R.A. Bryce
P023 pH-dependent conformational change of a flavivirus fusion protein
D.S. Mueller, T. Kampmann, P. Young, B. Kobe and A.E. Mark
P024 Atomic description of enzyme catalysed hydrogen tunnelling: two case studies
J. Pang, R. Allemann, N. Scrutton and M. Sutcliffe
P025 Modelling ferric hydroxamate siderophores
P. Patel, R.J. Deeth and G.L. Challis
P026 Transition states from molecular mechanics: water exchange at divalent transition metal centres
K. Randell and R.J. Deeth
P027 Modelling the mechanism of chitinase B
H. Rowlands and A. Mulholland
P028 Theoretical reduction potentials for engineered flavoproteins
B. Sattelle and M. Sutcliffe
P029 Understanding electromagnetic (e/m) field effects on proteins: a molecular dynamics case study of field and charge interactions in Hen Egg White Lysozyme (HEWL)
G. Solomentsev, D. Mooney, J. Nielsen and N. English
P030 Structure-based estimation of enzyme kinetic parameters for systems biology
M. Stein, R.R. Gabdoulline, S. Richter and R.C. Wade
P031 Cytocrome P450 selectivity prediction using molecular dynamics and the linear interaction energy (LIE) method
C. Theodorou, E. Stjernschantz and C. Oostenbrink
P032 Modelling the reaction in citrate synthase reveals an unexpected mechanism
M. van der Kamp, J. McGeagh and A. Mulholland
P033 Recombinant fish growth hormone (rEaGH): protein folding and aggregation
I. Zakowska, C.-M. Tsai, A. Svanidze, P.-H. Chen, F.-H. Chiang, H.-L. Chu, C.-Y. Wu and C.-C. Chang
P034 Coarse grained model of gap junction trans-membrane domain
F. Mammano, S. Pantano and F. Zonta
P035 A tiny mutation and its enormous consequences: R42Q causes domain miscommunication in p47phox of NADPH oxidase
K. Silber, C.D. Ellson, C.G. Paris and M.B. Yaffe
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