Molecular Docking Simulation

• 

  Subject Areas on Research

  • A DNA mimic: the structure and mechanism of action for the anti-repressor protein AbbA. 
  • Activation of GPR37 in macrophages confers protection against infection-induced sepsis and pain-like behaviour in mice. 
  • An Evolutionary Insertion in the Mxra8 Receptor-Binding Site Confers Resistance to Alphavirus Infection and Pathogenesis. 
  • Carbon chain shape selectivity by the mouse olfactory receptor OR-I7. 
  • Coevolution of Adeno-associated Virus Capsid Antigenicity and Tropism through a Structure-Guided Approach. 
  • Conformation guides molecular efficacy in docking screens of activated β-2 adrenergic G protein coupled receptor. 
  • Copper complexes containing thiosemicarbazones derived from 6-nitropiperonal: Antimicrobial and biophysical properties. 
  • D2 Dopamine Receptor G Protein-Biased Partial Agonists Based on Cariprazine. 
  • Design, synthesis and evaluation of a potent substrate analog inhibitor identified by scanning Ala/Phe mutagenesis, mimicking substrate co-evolution, against multidrug-resistant HIV-1 protease. 
  • Design, synthesis, and analysis of antagonists of GPR55: Piperidine-substituted 1,3,4-oxadiazol-2-ones. 
  • Design, synthesis, and biologic evaluation of novel galloyl derivatives as HIV-1 RNase H inhibitors. 
  • Discovery of an Acrylic Acid Based Tetrahydroisoquinoline as an Orally Bioavailable Selective Estrogen Receptor Degrader for ERα+ Breast Cancer. 
  • Enhancing and shaping the immunogenicity of native-like HIV-1 envelope trimers with a two-component protein nanoparticle. 
  • Evidence for Dual Binding Sites for 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)ethane (DDT) in Insect Sodium Channels. 
  • Human Leukocyte Antigen B*14:01 and B*35:01 Are Associated With Trimethoprim-Sulfamethoxazole Induced Liver Injury. 
  • Inhibition of TRPV1 channels by a naturally occurring omega-9 fatty acid reduces pain and itch. 
  • Inhibition of thyroid hormone sulfotransferase activity by brominated flame retardants and halogenated phenolics. 
  • Interfacial hydration, dynamics and electron transfer: multi-scale ET modeling of the transient [myoglobin, cytochrome b5] complex. 
  • Machine Learning Assisted Approach for Finding Novel High Activity Agonists of Human Ectopic Olfactory Receptors. 
  • Matrix-based Molecular Descriptors for Prospective Virtual Compound Screening. 
  • Molecular Docking and Molecular Dynamics (MD) Simulation of Human Anti-Complement Factor H (CFH) Antibody Ab42 and CFH Polypeptide. 
  • Molecular basis of selective resistance of the bumblebee BiNa_v 1 sodium channel to tau-fluvalinate. 
  • Molecular insights into DNA binding and anchoring by the Bacillus subtilis sporulation kinetochore-like RacA protein. 
  • Numerical Models and In Vitro Assays to Study Odorant Receptors. 
  • Predicting PY motif-mediated protein-protein interactions in the Nedd4 family of ubiquitin ligases. 
  • Predicting protein-ligand interactions based on bow-pharmacological space and Bayesian additive regression trees. 
  • Regulation of MALAT1 triple helix stability and in vitro degradation by diphenylfurans. 
  • Rotational Symmetry of Two Pyrethroid Receptor Sites in the Mosquito Sodium Channel. 
  • Structural and Dynamic Basis for Low-Affinity, High-Selectivity Binding of L-Glutamine by the Glutamine Riboswitch. 
  • Structural basis of nucleoside and nucleoside drug selectivity by concentrative nucleoside transporters. 
  • Structural insights into the calcium-dependent interaction between calbindin-D28K and caspase-3. 
  • Structure and DNA-binding traits of the transition state regulator AbrB. 
  • Structures of the nucleoid occlusion protein SlmA bound to DNA and the C-terminal domain of the cytoskeletal protein FtsZ. 
  • Synthesis and biological evaluation of largazole zinc-binding group analogs. 
  • Targeting the entrance channel of NNIBP: Discovery of diarylnicotinamide 1,4-disubstituted 1,2,3-triazoles as novel HIV-1 NNRTIs with high potency against wild-type and E138K mutant virus. 
  • The Solution Structures and Interaction of SinR and SinI: Elucidating the Mechanism of Action of the Master Regulator Switch for Biofilm Formation in Bacillus subtilis. 
  • The role of HLA-A*33:01 in patients with cholestatic hepatitis attributed to terbinafine. 
  • Transgelin-2 as a therapeutic target for asthmatic pulmonary resistance. 
  • Translating antibody-binding peptides into peptoid ligands with improved affinity and stability. 
  • Vaccine induction of antibodies against a structurally heterogeneous site of immune pressure within HIV-1 envelope protein variable regions 1 and 2. 
  • ZDOCK server: interactive docking prediction of protein-protein complexes and symmetric multimers. 
• 

  Keywords of People

  • Bobay, Benjamin, Research Associate, Senior, Radiology
  • Ferrari, Guido, Professor in Surgery, Molecular Genetics and Microbiology