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Suchergebnisse

• "NAMD goes quantum: an integrative suite for hybrid simulations", Melo, Bernardi, Rudack, Scheurer, Riplinger, Phillips, Maia, Rocha, Ribeiro, Stone, Neese, Schulten, Luthey-Schulten, 2018

  Publikation

  Hybrid methods that combine quantum mechanics (QM) and molecular mechanics (MM) can be applied to studies of reaction mechanisms in locations ranging...

  Publikation auf epub.uni-regensburg.de: "NAMD goes quantum: an integrative suite for hybrid simulations" (externer Link, öffnet neues Fenster)

• "Monitoring transient events in infrared spectra using local mode analysis", Massarczyk, Schlitter, Kötting, Rudack, Gerwert, 2018

  Publikation

  Time-resolved Fourier transformed infrared (FTIR) spectroscopy of chemical reactions is highly sensitive to minimal spatiotemporal changes. Structural...

  Publikation auf epub.uni-regensburg.de: "Monitoring transient events in infrared spectra using local mode analysis" (externer Link, öffnet neues Fenster)

• "Mechanistic insights into Ras-catalyzed GTP hydrolysis: conformational dynamics, catalytic mechanisms, and emerging therapeutic strategies", Kötting, Rudack, Gerwert, 2025

  Publikation

  Ras is a key regulator of signal transduction in cells. Ras malfunction is associated with a huge variety of oncological diseases. It is turned off by...

  Publikation auf epub.uni-regensburg.de: "Mechanistic insights into Ras-catalyzed GTP hydrolysis: conformational dynamics, catalytic mechanisms, and emerging therapeutic strategies" (externer Link, öffnet neues Fenster)

• "Structural remodeling of the mitochondrial protein biogenesis machinery under proteostatic stress", Ehses, López-Alonso, Antico, Lang, Rudack, Azem, Muqit, Ubarretxena-Belandia, Fernández-Busnadiego, 2026

  Publikation

  Cells have evolved organelle-specific responses to maintain protein homeostasis (proteostasis). During proteostatic stress, mitochondria down-regulate...

  Publikation auf epub.uni-regensburg.de: "Structural remodeling of the mitochondrial protein biogenesis machinery under proteostatic stress" (externer Link, öffnet neues Fenster)

• "A fast and accurate method for light induced isomerization of retinal proteins in real time", Althoff, Labudda, Höweler, Lübben, Gerwert, Kötting, Rudack, 2026

  Publikation

  Retinal is a chromophore covalently bound to various photoreceptors. Its photo-induced isomerization triggers a series of structural changes named...

  Publikation auf epub.uni-regensburg.de: "A fast and accurate method for light induced isomerization of retinal proteins in real time" (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)