This approach helps regions to ‘transition’ to more sustainable storm water management. Join Facebook to connect with Rebecca Wade and others you may know. Nillegoda NB, Kirstein J, Szlachcic A, Berynskyy M, Stank A, Stengel F, Arnsburg K, Gao X, Scior A, Aebersold R, Guilbride DL, Wade RC, Morimoto RI, Mayer MP, Bukau B (2015). The proteins are shown in cartoon representation with actin in gold and profilin in grey. Analysis of the canonical actin profilin interaction site. I have contributed to EU and International projects and provided policy guidance to Scottish Government on diffuse pollution management, urban stormwater management and rural SuDS. Details of EC50 results in cells with and without CPSF3-myc expression. Rienzo FD, Gabdoulline R, Menziani MC, Wade R (2000). We i... Local quality estimate by QMEAN score mapped to the protein structures of hCPSF73 (template) and the homology models of TbCPSF3 and PfCPSF3. The human cytochrome P450 (CYP) 2C9 and 2C19 enzymes are two highly similar isoforms with key roles in drug metabolism. The purity of the samples is shown on a Coomassie-stained SDS-PAGE gel in the inset. For the mammalian microsomal CYPs, key enzymes for xenobiotic metabolism and steroidogenesis and important drug targets and biocatalysts, the electrons are transferred by NADPH-cytochrome P450 oxidoreductase (CPR). Applications range from in-depth simulation studies of particular proteins to large-scale computational analysis of protein families. Here, we quantify the monomer/dimer equilibrium of Arf within the membrane and show that after membrane scission, Arf dimers are restricted to donor membranes. 3) could be partly due to unwinding of the F'G' helices ( Supplementary Fig. Jalkanen K, Nieminen R, Frimand K, Bohr J, Bohr H, Wade R, Tajkhorshid E, Suhai S (2001). Wird verwendet, um Facebook-Inhalte zu entsperren. Jewelry/Watches. in Molecular Biophysics, 1988). Costi MP, Luciani R, Nerini E, D. G, Ferrari S, Venturelli A, Lazzari S, Wade RC, Henrich S, Motiejunas D (2013). A linker histone (H1 or H5) binds to the linker DNAs near the DNA entry and exit sites of each NCP that is called a chromatosome, ... [60] Therefore, chromatin fiber structures are better studied without the use of cross-linkers. Feldman-Salit A, Hering S, Messiha HL, Veith N, Cojocaru V, Sieg A, Westerhoff HV, Kreikemeyer B, Wade RC, Fiedler T (2013). Research funding:I have established success in research proposal writing, consortium building and funding procurement. Borsari C, Luciani R, Pozzi C, Poehner I, Henrich S, Trande M, Cordeiro-da-Silva A, Santarem N, Baptista C, Tait A, Pisa FD, Iacono LD, Landi G, Gul S, Wolf M, Kuzikov M, Ellinger B, Reinshagen J, Witt G, Gribbon P, Kohler M, Keminer O, Behrens B, Costantino L, Nevado PT, Bifeld E, Eick J, Clos J, Torrado J, Jiménez-Antón MD, Corral MJ, Alunda JM, Pellati F, Wade RC, Ferrari S, Mangani S, Costi MP (2016). Curr, Using 3D protein structures to derive 3D-QSARs, Comparative Structural and Energetic Analysis of WW Domain-Peptide Interactions, Determinants of Functionality in the Ubiquitin Conjugating Enzyme Family. Moreau CA, Bhargav SP, Kumar H, Quadt KA, Piirainen H, Strauss L, Kehrer J, Streichfuss M, Spatz JP, Wade RC, Kursula I, Frischknecht F (2017). Aims: Steered molecular dynamics and adiabatic mapping of substrate pathways, Multicopy molecular dynamics simulations suggest how to reconcile crystallographic and product formation data for camphor enantiomers bound to cytochrome P-450cam, Blue Copper Proteins: A Comparative Analysis of their Molecular Interaction Properties, The cisProline(i-1)-Aromatic(i) Interaction: Folding of the Ala-cisPro-Tyr peptide characterized by NMR and theoretical approaches, Nuclear receptor-DNA binding specificity: a COMBINE and Free-Wilson QSAR analysis, COMBINE and Free-Wilson QSAR analysis of nuclear receptor – DNA binding, MolSurfer: 2D maps to navigate 3D structures of proteins and their complexes, Improving macromolecular electrostatics calculations, Computer Simulation of Protein-Protein Association Kinetics: Acetylcholinesterase-Fasciculin, Stability of the beta-sheet of the WW domain: A Molecular Dynamics Simulation Study, Docking of Glycosaminoglycans to Heparin-binding Proteins: Validation for aFGF, bFGF and Antithrombin and Application to IL-8, Towards molecular dynamics simulations of large proteins with a hydration shell at constant presssure, pKa calculations for class A beta-lactamases: influence of substrate binding, Ways and Means to Enhance the Configurational Sampling of Small Peptides in Aqueous Solution in Molecular Dynamics Simulations, L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory, Brownian Dynamics Simulation of Protein–Protein Diffusional Encounter, Comparative Kinetic Analysis of FLP and Cre Recombinases: Mathematical Models for DNA Binding and Recombination, Use of Multiple Molecular Dynamics Trajectories to Study Biomolecules in Solution: The YTGP Peptide, Electrostatic steering and ionic tethering in enzyme-ligand binding: Insights from simulations, Classification of auxin related compounds based on similarity of their interaction fields: Extension to a new set of compounds, Importance of explicit salt ions for protein stability in molecular dynamics simulation, Computational Alchemy to Calculate Absolute Protein-Ligand Binding Free Energy, Classification of auxin plant hormones by interaction property similarity indices, Prediction of protein hydration sites from sequence by modular neural networks, Computational Strategies for Modeling Receptor Flexibility in Studies of Receptor-Ligand Interactions, Computational Approaches to Modeling Receptor Flexibility Upon Ligand Binding: Application to Interfacially Activated Enzymes, pKa Calculations for Class A Beta-lactamases: Methodological and Mechanistic Implications, Substrate Access to Cytochrome P450cam: a Comparison of a Thermal Motion Pathway Analysis with Molecular Dynamics Simulation Data, Local interactions of aromatic residues in short peptides in aqueous solution: a combined database and energetic analysis, Exceptionally stable salt-bridges in cytochrome P450cam have functional roles, Simulation of the Diffusional Association of Barnase and Barstar, Reliability of CoMFA Models: Effects of Data Scaling and Variable Selection Using a Set of Human Synovial Fluid Phospholipase A2 Inhibitors, Free energies of hydration from thermodynamic integration: A comparison of molecular mechanics force fields and evaluation of calculations accuracy, Analytically defined surfaces to analyze molecular interaction properties, Improving the Continuum Dielectric Approach to Calculating pKas of Ionizable Groups in Proteins, Influence of glycosylation on the activity of rG-CSFs: in vitro studies: molecular structure and modeling, Structural Changes in cytochrome P-450cam effected by the binding of the enantiomers (1R)-Camphor and (1S)-Camphor, Fundamentals of Enzyme-Ligand Interactions in Cytochrome P450cam, TRAJAN: A Tool to Analyze Trajectories from Molecular Simulations, Theoretical investigation of the dynamics of the Active Site Lid in Rhizomucor Miehei Lipase, Effective charges for Macromolecules in Solvent, Improved binding of cytochrome P450cam substrate analogues designed to fill extra space in the substrate binding pocket, Brownian dynamics simulations of enzyme-substrate encounter, Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis: Application to Human Synovial Fluid Phospholipase A2 Inhibitors, Aromatic – (i+2) Amine Interaction in Peptides, Simulation of enzyme-substrate interactions: the diffusional encounter step, Molecular Dynamics Study of Short Peptide Sequences from BPTI displaying aromatic-amide interactions, De novo design of ligands to block substrate access to cytochrome P450cam, Electrostatics and Diffusion of Molecules in Solution: Simulations with the University of Houston Brownian Dynamics Program, Thermodynamics of Water Mediating Protein-Ligand Interactions in Cytochrome P450cam: A Molecular Dynamics Study, Prediction of Drug Binding Affinities by Comparative Binding Energy Analysis, Biological Applications of Electrostatic Calculations and Brownian Dynamics Simulations.