Improved Ligand-Protein Binding Affinity Predictions Using Multiple Binding Modes

Por Stjernschantz, Eva, Oostenbrink, Chris
Publicado em 2010

Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations

Por Nagy, Gabor, Oostenbrink, Chris
Publicado em 2012

Molecular dynamics simulations give insight into the conformational change, complex formation, and electron transfer pathway for cytochrome P450 reductase

Por Sündermann, Axel, Oostenbrink, Chris
Publicado em 2013

Dihedral-Based Segment Identification and Classification of Biopolymers II: Polynucleotides

Por Nagy, Gabor, Oostenbrink, Chris
Publicado em 2013

Dihedral-Based Segment Identification and Classification of Biopolymers I: Proteins

Por Nagy, Gabor, Oostenbrink, Chris
Publicado em 2013

Multiple Binding Poses in the Hydrophobic Cavity of Bee Odorant Binding Protein AmelOBP14

Por Pechlaner, Maria, Oostenbrink, Chris
Publicado no J Chem Inf Model (2015)

Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting

Por Margreitter, Christian, Oostenbrink, Chris
Publicado no J Chem Inf Model (2016)

Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation

Por Reif, Maria M, Oostenbrink, Chris
Publicado no J Comput Chem (2014)

Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent pola...

Por Reif, Maria M., Oostenbrink, Chris
Publicado no Theor Chem Acc (2015)

Free energies of ligand binding for structurally diverse compounds

Por Oostenbrink, Chris, van Gunsteren, Wilfred F.
Publicado em 2005

Calculations of binding affinity between C8-substituted GTP analogs and the bacterial cell-division protein FtsZ

Por Hritz, Jozef, Läppchen, Tilman, Oostenbrink, Chris
Publicado em 2010

Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins

Por Reif, Maria M., Winger, Moritz, Oostenbrink, Chris
Publicado em 2013

Calculation of substrate binding affinities for a bacterial GH78 rhamnosidase through molecular dynamics simulations

Por Grandits, Melanie, Michlmayr, Herbert, Sygmund, Christoph, Oostenbrink, Chris
Publicado em 2013

Molecular Dynamics Simulation of the Crystallizable Fragment of IgG1—Insights for the Design of Fcabs

Por Lai, Balder, Hasenhindl, Christoph, Obinger, Christian, Oostenbrink, Chris
Publicado em 2014

Antibody humanization by molecular dynamics simulations—in‐silico guided selection of critical backmutations

Por Margreitter, Christian, Mayrhofer, Patrick, Kunert, Renate, Oostenbrink, Chris
Publicado no J Mol Recognit (2016)

Free‐energy calculations of residue mutations in a tripeptide using various methods to overcome inefficient sampling

Por Graf, Michael M. H., Maurer, Manuela, Oostenbrink, Chris
Publicado no J Comput Chem (2016)

Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods

Por Lai, Balder, Nagy, Gabor, Garate, Jose Antonio, Oostenbrink, Chris
Publicado em 2013

Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site

Por Dolenc, Jožica, Oostenbrink, Chris, Koller, Jože, van Gunsteren, Wilfred F.
Publicado em 2005

Molecular dynamics simulations give insight into d-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase

Por Graf, Michael M. H., Bren, Urban, Haltrich, Dietmar, Oostenbrink, Chris
Publicado em 2013

A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications

Por Petrov, Drazen, Margreitter, Christian, Grandits, Melanie, Oostenbrink, Chris, Zagrovic, Bojan
Publicado em 2013