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Elucidating a Key Component of Cancer Metastasis: CXCL12 (SDF-1α) Binding to CXCR4
The chemotactic signaling induced by the binding of chemokine CXCL12 (SDF-1α) to chemokin receptor CXCR4 is of significant biological importance and is a potential therapeutic axis against HIV-1. Expand
Structure-Dependent Modulation of Aryl Hydrocarbon Receptor-Mediated Activities by Flavonoids
  • U. Jin, Hyejin Park, +10 authors S. Safe
  • Chemistry, Medicine
  • Toxicological sciences : an official journal of…
  • 1 July 2018
Dietary flavonoids are used in treatment of multiple diseases, and their antiinflammatory effects in the intestine are due, in part, to interactions with gut microflora and possibly due to modulationExpand
Elucidating a Key Anti-HIV-1 and Cancer-Associated Axis: The Structure of CCL5 (Rantes) in Complex with CCR5
CCL5 (RANTES) is an inflammatory chemokine which binds to chemokine receptor CCR5 and induces signaling. The CCL5:CCR5 associated chemotactic signaling is of critical biological importance and is aExpand
Forcefield_NCAA: Ab Initio Charge Parameters to Aid in the Discovery and Design of Therapeutic Proteins and Peptides with Unnatural Amino Acids and Their Application to Complement Inhibitors of the
We describe the development and testing of ab initio derived, AMBER ff03 compatible charge parameters for a large library of 147 noncanonical amino acids including β- and N-methylated amino acids forExpand
Molecular Recognition of CCR5 by an HIV-1 gp120 V3 Loop
The binding of protein HIV-1 gp120 to coreceptors CCR5 or CXCR4 is a key step of the HIV-1 entry to the host cell, and is predominantly mediated through the V3 loop fragment of HIV-1 gp120. In theExpand
Self-assembly of phenylalanine oligopeptides: insights from experiments and simulations.
Studies of peptide-based nanostructures provide general insights into biomolecular self-assembly and can lead material engineering toward technological applications. The diphenylalanine peptide (FF)Expand
Molecular recognition of CXCR4 by a dual tropic HIV-1 gp120 V3 loop.
HIV-1 cell entry is initiated by the interaction of the viral envelope glycoprotein gp120 with CD4, and chemokine coreceptors CXCR4 and CCR5. The molecular recognition of CXCR4 or CCR5 by the HIV-1Expand
Species specificity of the complement inhibitor compstatin investigated by all‐atom molecular dynamics simulations
The development of compounds to regulate the activation of the complement system in non‐primate species is of profound interest because it can provide models for human diseases. The peptideExpand
Amyloid-like self-assembly of peptide sequences from the adenovirus fiber shaft: insights from molecular dynamics simulations.
The self-assembly of peptides and proteins into nanostructures is related to the fundamental problems of protein folding and misfolding and has potential applications in medicine, materials scienceExpand
Princeton_TIGRESS: Protein geometry refinement using simulations and support vector machines
We present Princeton_TIGRESS, which when benchmarked on all CASP 7,8,9, and 10 refinement targets, simultaneously increased GDT_TS 76% of the time with an average improvement of 0.83 points per structure. Expand