On 26-28 June 2020, the running team of the Heidelberg Institute for Theoretical Studies (HITS) will again participate …The AIN group develops new methods and tools to deal with the exponentially increasing amount of data in astronomy.The CCC group uses state-of-the-art computational chemistry to explore and exploit diverse functional organic materials.The CME group focuses on developing algorithms, computer architectures, and high-performance computing solutions for bioinformatics.The CST group focuses on the theory and practice of forecasts as well as on spatial statistics.The DMQ group uses stochastic mathematical models, high-performance computing, and hardware-aware computing to quantify the impact of uncertainties in large data sets.The GRG group investigates various mathematical problems in the fields of geometry and topology, which involve the interplay between geometric spaces. 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Cytochrome P450–A case studyCalculation and Application of Molecular Interaction FieldsDo mammalian cytochrome P450s show multiple ligand access pathways and ligand channelling?Quantitative Analysis of Substrate Specificity of Haloalkane Dehalogenase LinB from Sphingomonas paucimobilis UT26Issues in High-Throughput Comparative Modelling: A Case Study Using the Ubiquitin E2 Conjugating EnzymesThe Impact of Protein Flexibility on Protein-protein DockingComparative Structural and Energetic Analysis of WW Domain-Peptide InteractionsDeterminants of Functionality in the Ubiquitin Conjugating Enzyme FamilyHow Optimal are the Binding Energetics of Barnase and Barstar?Computational approaches to structural and functional analysis of plastocyanin and other blue copper proteinsA survey of active site access channels in cytochromes P450Rational Re-design of Haloalkane Dehalogenases Guided by Comparative Binding Energy AnalysisIn Search of the Prototype of Nitric Oxide SynthaseInhibitor specificity via protein dynamics: Insights from design of antibacterial agents targeted against thymidylate synthaseA New Approach to Predict the Biological Activity of Molecules Based on Similarity of Their Interaction Fields and the logP and logD Values: Application to AuxinsWhat Determines the Redox Potential of Ferredoxins?Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculationsConcerted Simulations Reveal How Peroxidase Compound III Formation Results in Cellular OscillationsProSAT: Functional annotation of protein 3D structuresImplicit Solvent Models for Flexible Protein-protein Docking by Molecular Dynamics SimulationProceedings of the 13textsuperscriptth International Conference on Cytochromes P450Specific and Non-specific Effects of Potassium Cations on Substrate-protein Interactions in Cytocromes P450cam and P450linComparative Binding Energy (COMBINE) Analysis of OppA−Peptide Complexes to Relate Structure to Binding ThermodynamicsComparison of the dynamics of substrate access channels in three cytochrome P450s reveals different opening mechanisms and a new functional role for a buried arginineElusive recognition determinants for ubiquitinationBiologically relevant properties of copper-containing proteins analysed by means of semi-quantitative and quantitative theoretical descriptorsElectrostatic Analysis and Brownian Dynamics Simulation of the Association of Plastocyanin and Cytochrome FComparative Binding Energy (COMBINE) Analysis of the Substrate Specificity of Haloalkane Dehalogenase from Xanthobacter Autotrophicus GJ10Comparative Binding Energy (COMBINE) analysis of Influenza Neuraminidase-Inhibitor ComplexesProtein-protein Association: Investigation of Factors Influencing Association Rates by Brownian Dynamics SimulationsSubstrate access to cytochrome P450cam investigated by molecular dynamics simulations: An interactive look at the underlying mechanismsCOMBINE Analysis of Nuclear Receptor-DNA Binding Specificity: Comparison of Two Data SetsA Comparison of Aqueous Solvent Models Used in the Calculation of the Raman and ROA spectra of L-alanineCOMBINE 3D-QSAR analysis of Influenza Neuraminidase InhibitorsDerivation of QSARs using 3D Structural Models of Protein-ligand complexes by COMBINE AnalysisHow do substrates enter and products exit the buried active site of cytochrome P450cam? HITS Heidelberger Institut für Theoretische Studien (30.01.2012)(P)New window Heidelberg Institute for Theoretical Studies (HITS) Today, Dr. Rebecca Wade, head of the “Molecular and Cellular Modelling” research group at the Heidelberg Institute for Theoretical Studies (HITS), has been appointed to the W3 professorship “Computational Structural Biology” (Faculty of Biosciences/HITS) at the University of Heidelberg. In this case use chrome or edge to print. 2. (11)Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Heidelberg, 69118, Germany. Rebecca C. Wade's 371 research works with 12,096 citations and 6,959 reads, including: The Effect of Force-Field Parameters on Cytochrome P450-Membrane Interactions: Structure and Dynamics
2. Rebecca C. Wade's 371 research works with 12,096 citations and 6,959 reads, including: The Effect of Force-Field Parameters on Cytochrome P450 … Random expulsion molecular dynamics to investigate ligand access channels and mechanismsHow do substrates enter and products exit the buried active site of cytochrome P450cam? Resource Awarded. HITS Scientist Rebecca Wade receives professorship at the University of Heidelberg. 21 Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, 69120 Heidelberg, Germany. Contributed Oral and Poster Presentations .
Poster presented at the 12th International Conference on Systems Biology (ICSB), Heidelberg/Mannheim, August 28 - September 1, 2011.