Unraveling the existence of dynamic water channels in light-harvesting proteins: alpha-C-phycocyanobilin in vitro

Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

(2012) Andrea Frank et al.   Journal of Chemical Theory and Computation

Convergence of Electronic Structure with the Size of the QM Region: Example of QM/MM NMR Shieldings

(2012) Denis Flaig et al.   Journal of Chemical Theory and Computation

Flow of Excitation Energy in the Cryptophyte Light-Harvesting Antenna Phycocyanin 645

(2011) Alessandro Marin et al.   BIOPHYSICAL JOURNAL

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

Specific quantum mechanical/molecular mechanical capping-potentials for biomolecular functional groups

(2011) Arvid Conrad Ihrig et al.   JOURNAL OF CHEMICAL PHYSICS

Artificial Bee Colony Optimization of Capping Potentials for Hybrid Quantum Mechanical/Molecular Mechanical Calculations

(2011) Christoph Schiffmann et al.   Journal of Chemical Theory and Computation

Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins

(2011) Andrea Frank et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

NMR Spectroscopic Investigation of Mobility and Hydrogen Bonding of the Chromophore in the Binding Pocket of Phytochrome Proteins

(2010) Marco Röben et al.   CHEMPHYSCHEM

High-Resolution Crystal Structures of Trimeric and Rod Phycocyanin

(2010) Liron David et al.   JOURNAL OF MOLECULAR BIOLOGY

Molecular Dynamics of Phycocyanobilin Binding Bacteriophytochromes: A Detailed Study of Structural and Dynamic Properties

(2010) Steve Kaminski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Refinement of Protein Structures: Implementation and Application to the Red Fluorescent Protein DsRed.M1

(2010) Ya-Wen Hsiao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessing the Accuracy of Protein Structures by Quantum Mechanical Computations of13CαChemical Shifts

(2009) Jorge A. Vila et al.   ACCOUNTS OF CHEMICAL RESEARCH

Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

(2009) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Solution Structures of Proteins from X-ray Data and a Minimal Set of NMR Data: Calmodulin−Peptide Complexes As Examples

(2009) Ivano Bertini et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods

(2008) Frank Jensen   Journal of Chemical Theory and Computation

The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for In Silico Guided Drug Discovery

(2008) Johannes Kirchmair et al.   JOURNAL OF MEDICINAL CHEMISTRY

Light-induced chromophore activity and signal transduction in phytochromes observed by 13C and 15N magic-angle spinning NMR

(2008) T. Rohmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA