List of works - Jürgen Schlitter

'Dynamic Distance' Reaction Coordinate for Competing Bonds: Applications in Classical and Ab Initio Simulations

scientific article published in January 2008

Does F1-ATPase subunit gamma turn in the wrong direction?

scientific article

Dynamics of water molecules in the bacteriorhodopsin trimer in explicit lipid/water environment

scientific article published on February 2004

Empirical rules facilitate the search for binding sites on protein surfaces

scientific article published on 12 May 2006

Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations

scientific article published on 22 November 2019

Exploring the Multidimensional Free Energy Surface of Phosphoester Hydrolysis with Constrained QM/MM Dynamics

scientific article published on 29 May 2012

IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations

article published in 2004

MD simulation of protein-ligand interaction: formation and dissociation of an insulin-phenol complex

scientific article published on March 2003

Monitoring transient events in infrared spectra using local mode analysis

scientific article published on 29 October 2018

Probing irradiation induced DNA damage mechanisms using excited state Car-Parrinello molecular dynamics

scientific article published in January 2007

Ras and GTPase-activating protein (GAP) drive GTP into a precatalytic state as revealed by combining FTIR and biomolecular simulations

scientific article

Role of the arginine finger in Ras.RasGAP revealed by QM/MM calculations

scientific article published on 20 November 2007

Simulations of a G protein-coupled receptor homology model predict dynamic features and a ligand binding site

scientific article published on 5 September 2008

The Second Law of Thermodynamics as a Force Law

scientific article published on 28 March 2018

The role of magnesium for geometry and charge in GTP hydrolysis, revealed by quantum mechanics/molecular mechanics simulations

scientific article published on 17 July 2012

The specific vibrational modes of GTP in solution and bound to Ras: a detailed theoretical analysis by QM/MM simulations

article

The structure of active opsin as a basis for identification of GPCR agonists by dynamic homology modelling and virtual screening assays ⬇️

scientific article published on October 21, 2011

Theoretical IR spectroscopy based on QM/MM calculations provides changes in charge distribution, bond lengths, and bond angles of the GTP ligand induced by the Ras-protein

scientific article published on April 2005

Water dynamics simulation as a tool for probing proton transfer pathways in a heptahelical membrane protein

scientific article published in February 2005

List of works by Jürgen Schlitter