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