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• "The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics/Molecular Mechanics Simulations", Rudack, Xia, Schlitter, Kötting, Gerwert, 2012

  Publikation

  The coordination of the magnesium ion in proteins by triphosphates plays an important role in catalytic hydrolysis of GTP or ATP, either in signal...

  Publikation auf epub.uni-regensburg.de: "The Role of Magnesium for Geometry and Charge in GTP Hydrolysis, Revealed by Quantum Mechanics/Molecular Mechanics Simulations" (externer Link, öffnet neues Fenster)

• "Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations", Rudack, Xia, Schlitter, Kötting, Gerwert, 2012

  Publikation

  Members of the Ras superfamily regulate many cellular processes. They are down-regulated by a GTPase reaction in which GTP is cleaved into GDP and Pi...

  Publikation auf epub.uni-regensburg.de: "Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations" (externer Link, öffnet neues Fenster)

• "N-Ras Forms Dimers at POPC Membranes", Güldenhaupt, Rudack, Bachler, Mann, Triola, Waldmann, Kötting, Gerwert, 2012

  Publikation

  Ras is a central regulator of cellular signaling pathways. It is mutated in 20–30% of human tumors. To perform its function, Ras has to be bound to a...

  Publikation auf epub.uni-regensburg.de: "N-Ras Forms Dimers at POPC Membranes" (externer Link, öffnet neues Fenster)

• "Detailed Structure of the H2PO4––Guanosine Diphosphate Intermediate in Ras-GAP Decoded from FTIR Experiments by Biomolecular Simulations", Xia, Rudack, Cui, Kötting, Gerwert, 2012

  Publikation

  Essential biochemical processes such as signal transduction, energy conversion, or substrate conversion depend on transient ligand binding. Thus,...

  Publikation auf epub.uni-regensburg.de: "Detailed Structure of the H2PO4––Guanosine Diphosphate Intermediate in Ras-GAP Decoded from FTIR Experiments by Biomolecular Simulations" (externer Link, öffnet neues Fenster)

• "Die Geheimnisse des Lebens berechnen", Rudack, Perilla, Schulten, 2014

  Publikation

  Mit einem Hochleistungsrechner lassen sich Millionen von Atomen über Milliarden von Zeitschritten verfolgen. Dabei gewinnt man detaillierte Einblicke...

  Publikation auf epub.uni-regensburg.de: "Die Geheimnisse des Lebens berechnen" (externer Link, öffnet neues Fenster)

• "Molecular dynamics simulations of large macromolecular complexes", Perilla, Goh, Cassidy, Liu, Bernardi, Rudack, Yu, Wu, Schulten, 2015

  Publikation

  Connecting dynamics to structural data from diverse experimental sources, molecular dynamics simulations permit the exploration of biological...

  Publikation auf epub.uni-regensburg.de: "Molecular dynamics simulations of large macromolecular complexes" (externer Link, öffnet neues Fenster)

• "Catalysis of GTP Hydrolysis by Small GTPases at Atomic Detail by Integration of X-ray Crystallography, Experimental, and Theoretical IR Spectroscopy", Rudack, Jenrich, Brucker, Vetter, Gerwert, Kötting, 2015

  Publikation

  Small GTPases regulate key processes in cells. Malfunction of their GTPase reaction by mutations is involved in severe diseases. Here, we compare the...

  Publikation auf epub.uni-regensburg.de: "Catalysis of GTP Hydrolysis by Small GTPases at Atomic Detail by Integration of X-ray Crystallography, Experimental, and Theoretical IR Spectroscopy" (externer Link, öffnet neues Fenster)

• "Recognition of Poly-Ubiquitins by the Proteasome through Protein Refolding Guided by Electrostatic and Hydrophobic Interactions", Zhang, Vuković, Rudack, Han, Schulten, 2016

  Publikation

  Specificity of protein degradation by cellular proteasomes comes from tetra-ubiquitin recognition. We carry out molecular dynamics simulations to...

  Publikation auf epub.uni-regensburg.de: "Recognition of Poly-Ubiquitins by the Proteasome through Protein Refolding Guided by Electrostatic and Hydrophobic Interactions" (externer Link, öffnet neues Fenster)

• "Computational Methodologies for Real-Space Structural Refinement of Large Macromolecular Complexes", Goh, Hadden, Bernardi, Singharoy, McGreevy, Rudack, Cassidy, Schulten, 2016

  Publikation

  The rise of the computer as a powerful tool for model building and refinement has revolutionized the field of structure determination for large...

  Publikation auf epub.uni-regensburg.de: "Computational Methodologies for Real-Space Structural Refinement of Large Macromolecular Complexes" (externer Link, öffnet neues Fenster)

• "QwikMD — Integrative Molecular Dynamics Toolkit for Novices and Experts", Ribeiro, Bernardi, Rudack, Stone, Phillips, Freddolino, Schulten, 2016

  Publikation

  The proper functioning of biomolecules in living cells requires them to assume particular structures and to undergo conformational changes. Both...

  Publikation auf epub.uni-regensburg.de: "QwikMD — Integrative Molecular Dynamics Toolkit for Novices and Experts" (externer Link, öffnet neues Fenster)