Interaction of chemokine receptor CXCR4 in monomeric and dimeric state with its endogenous ligand CXCL12: coarse-grained simulations identify differences

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(2016)   CANCER SCIENCE

Crystal structure of the chemokine receptor CXCR4 in complex with a viral chemokine

(2015) L. Qin et al.   SCIENCE

The relevance of the chemokine receptor ACKR3/CXCR7 on CXCL12-mediated effects in cancers with a focus on virus-related cancers

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Elucidating a Key Component of Cancer Metastasis: CXCL12 (SDF-1α) Binding to CXCR4

(2014) Phanourios Tamamis et al.   Journal of Chemical Information and Modeling

The peculiarities of the SDF-1/CXCL12 system: in some cells, CXCR4 and CXCR7 sing solos, in others, they sing duets

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Perspective on the Martini model

(2013) Siewert J. Marrink et al.   CHEMICAL SOCIETY REVIEWS

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches

(2013) Lei Xu et al.   Molecular BioSystems

Proper desensitization of CXCR4 is required for lymphocyte development and peripheral compartmentalization in mice

(2012) K. Balabanian et al.   BLOOD

Development of novel CXCR4-based therapeutics

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Modeling Protein–Protein Recognition in Solution Using the Coarse-Grained Force Field SCORPION

(2012) Nathalie Basdevant et al.   Journal of Chemical Theory and Computation

Improved Parameters for the Martini Coarse-Grained Protein Force Field

(2012) Djurre H. de Jong et al.   Journal of Chemical Theory and Computation

Monomeric and dimeric CXCL12 inhibit metastasis through distinct CXCR4 interactions and signaling pathways

(2011) L. J. Drury et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Understanding protein non-folding

(2010) Vladimir N. Uversky et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

CXCL12 / CXCR4 / CXCR7 chemokine axis and cancer progression

(2010) Xueqing Sun et al.   CANCER AND METASTASIS REVIEWS

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

Polarizable Water Model for the Coarse-Grained MARTINI Force Field

(2010) Semen O. Yesylevskyy et al.   PLoS Computational Biology

Structural Basis of the Interaction between Chemokine Stromal Cell-derived Factor-1/CXCL12 and Its G-protein-coupled Receptor CXCR4

(2009) Yutaka Kofuku et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Combining an Elastic Network With a Coarse-Grained Molecular Force Field: Structure, Dynamics, and Intermolecular Recognition

(2009) Xavier Periole et al.   Journal of Chemical Theory and Computation

Kinetic Advantage of Intrinsically Disordered Proteins in Coupled Folding–Binding Process: A Critical Assessment of the “Fly-Casting” Mechanism

(2009) Yongqi Huang et al.   JOURNAL OF MOLECULAR BIOLOGY

PTools: an opensource molecular docking library

(2009) Adrien Saladin et al.   BMC STRUCTURAL BIOLOGY

CXCR4 dimerization and  -arrestin-mediated signaling account for the enhanced chemotaxis to CXCL12 in WHIM syndrome

(2008) B. Lagane et al.   BLOOD

The MARTINI Coarse-Grained Force Field: Extension to Proteins

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GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Structural Basis of CXCR4 Sulfotyrosine Recognition by the Chemokine SDF-1/CXCL12

(2008) C. T. Veldkamp et al.   Science Signaling