HANSMANN, ULRICH H.E. - University of Oklahoma - Department of Chemistry and Biochemistry

个人简介

Diplom, 1985, Freie Unversität Berlin, Germany PhD, 1990, Freie Unversität Berlin, Germany Postdoc, 1991-1994, Florida State University; 1994-1996, ETH, Switzerland

研究领域

Rational drug design or the pathology of various diseases such as cancer or Alzheimer’s require an understanding of the workings of cells on a molecular level. However, despite the remarkable progress in experimental machinery and techniques for producing and characterizing proteins, a detailed understanding of fundamental processes of protein folding, aggregation and interaction in a cell is still missing. Simulations can complement experiments and trace these processes, but unfortunately the numerical difficulties grow exponentially with the size of the system. This is because the complex form of the forces within and between proteins leads to a rough energy landscape with a large number of local minima acting as traps. Our lab develops algorithms and software to overcome this bottleneck and enable efficient simulations of large biomolecules. Examples are generalized-ensemble sampling and replica exchange techniques and our software package SMMP. We use these techniques developed in our lab to probe the mechanism of folding in selected small proteins and the conditions by which proteins mis-fold and aggregate. The later processes are often related to the outbreak of neurological and other diseases, and choice of the systems that we study is often motivated by their medical or pharmaceutical relevance. Protein-ligand binding and protein interaction networks belong to the same research direction and provide an interface for collaborations

近期论文

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M. Bhavaraju, M. Philips, D. Bowman, J.M. Aceves-Herndez and U.H.E. Hansmann, Binding of ACE-inhibitors to In Vitro and Patient-derived Amyloid-β Fibril Models, submitted for publication. M. Bhavaraju and U.H.E. Hansmann, Effect of single point mutations in a form of systemic amyloidosis, submitted for publication. H.W. German, M. Bhavaraju, S. Uyaver and U.H.E. Hansmann, Computational Insights Into The Self-Assembly Of Phenylalanine-Based Molecules, TASK Quarterly, 18 (2014) 365-371. E.J. Alred, E.G. Scheele, W. M. Berhanu, and U.H.E. Hansmann, Comparative Stability Analysis Of D23N Mutated Aβ, TASK Quarterly, 18 (2014) 365-371. E.J. Alred, M. Phillips, W.M. Berhanu and U.H.E. Hansmann, On the lack of polymorphism in Aβ-peptide aggregates derived from patient brains, Protein Science, in press. W.M. Berhanu and U.H.E. Hansmann, Stability of Amyloid Oligomers , in: T. Karabencheva-Christova (ed.), Advances in Protein Chemistry and Structural Biology - Bimolecular Modeling and Simulations,vol. 96, Academic Press, London, GB, (2014), p. 113 - 141. H.W. German, S. Uyaver and U.H.E. Hansmann, Self-Assembly of Phenylalanine-Based Molecules, J. Phys. Chem. A, 119 (2015) 1609-1615. E.J. Alred, E.G. Scheele, W.M. Berhanu and U.H.E. Hansmann, Stability of Iowa Mutant and Wild Type Aβ-peptide Aggregates, J. Chem. Phys., 141 (2014) 175101. W.M. Berhanu and U.H.E. Hansmann, Inter-species cross-seeding: stability and assembly of rat - human amylin aggregates, PlosONE, 9 (2014) e97051. F. Yasar, P. Jiang and U.H.E. Hansmann, Multicanonical Molecular Dynamics Simulations of the N-terminal Domain of Protein L9, Euro. Phys. Lett., 105 (2014) 30008. S. Uyaver and U.H.E. Hansmann, Multicanonical Monte Carlo Simulations of a de novo designed protein with end-to-end β-sheet, J. Chem. Phys., 140 (2014) 065101. N.A. Bernhardt, W.M. Berhanu and U.H.E. Hansmann, Mutations and cross-seeding of amylin fibril-like oligomers, J. Phys. Chem. B, 117 (2013) 16076. W. M. Berhanu, P. Jiang and U.H.E. Hansmann, Enhanced Sampling for Biomolecular Simulations, in: Adam Liwo (ed.), Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes - From Bioinformatics to Molecular Quantum Mechanics, Springer, Heidelberg (2014), p. 249-267. F. Yasar, A.K. Sieradzan and U.H.E. Hansmann, Folding and Self-Assembly of a small Heterotetramer, J. Chem. Phys., 140 (2014) 105103. W.M. Berhanu, F. Yasar and U.H.E. Hansmann, In Silico cross seeding of Aβ and amylin fibril-like oligomers, ACS Chem. Neurosci., 4 (2013) 1488. P. Jiang, F. Yasar and U.H.E. Hansmann, Sampling of Protein Folding Transitions: Multicanonical Versus Replica Exchange Molecular Dynamics, J. Chem. Theor. Comput., 9 (2013) 3816. W.M. Berhanu and U.H.E. Hansmann, The stability of cylindrin β-barrel amyloid oligomer models - a molecular dynamics study, Proteins, 81 (2013) 1542. W. M. Berhanu, P. Jiang and U.H.E. Hansmann, Simulation of folding and association of a home-tetrameric protein complex in an all-atom Go model, Phys. Rev. E, 87 (2013) 014701. W.M. Berhanu and U.H.E. Hansmann, Side-chain hydrophobicity and the stability of Aβ(16-22) aggregates, Protein Science, 21 (2012) 1837. A.K. Sieradzan, U.H.E. Hansmann, H.A. Scheraga and A. Liwo, Extension of UNRES force field to treat polypeptide chains with D-amino-acid residues, J. Chem. Theor. Comp., 8 (2012) 4746.