Keywords: طراحی مجدد; Protein design; De novo design; QM/MM; Molecular dynamics; Kemp elimination; Diels-Alder; Retro-Aldolase;
مقالات ISI طراحی مجدد (ترجمه نشده)
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Keywords: طراحی مجدد; Antimicrobial peptides; Synthetic; De novo design; Mechanisms of action; Combinatorial libraries; Template modification; Amphipathic; Delivery
Biochemical and spectroscopic characterization of dinuclear Mn-sites in artificial four-helix bundle proteins
Keywords: طراحی مجدد; (BChl)2; bacteriochlorophyll dimer; CD; circular dichroism; DF; Due Ferri; EPR; electron paramagnetic resonance; Metalloproteins; Electron transfer; Catalase; Photosynthesis; De novo design;
Electron transfer activity of a de novo designed copper center in a three-helix bundle fold
Keywords: طراحی مجدد; De novo design; Cupredoxin; Three-helix bundle; Photoinduced electron transfer; Laser-flash photolysis;
The unexpected structure of the designed protein Octarellin V.1 forms a challenge for protein structure prediction tools
Keywords: طراحی مجدد; De novo design; Artificial proteins; Protein design; Molecular modeling;
Structure-based de novo design and synthesis of aminothiazole-based p38 MAP kinase inhibitors
Keywords: طراحی مجدد; De novo design; Kinase; p38 MAPK; Inhibitor; Anti-inflammatory drugs
Structure-based design of low-nanomolar PIM kinase inhibitors
Keywords: طراحی مجدد; PIM; Kinase inhibitors; Rational design; De novo design; PIM inhibitors
Algorithm to design inhibitors using stereochemically mixed l,d polypeptides: Validation against HIV protease
Keywords: طراحی مجدد; Heterochiral folds; Inverse sequence design; Simulated annealing; Molecular dynamics; HIV proteases; De novo design;
Codon optimization, promoter and expression system selection that achieved high-level production of Yarrowia lipolytica lipase in Pichia pastoris
Keywords: طراحی مجدد; Lipase; De novo design; Synthesis; Pichiapink; Fermentation;
Structure-based de novo design, molecular docking and molecular dynamics of primaquine analogues acting as quinone reductase II inhibitors
Keywords: طراحی مجدد; Primaquine; Malaria; Quinone reductase II; Toxicity; de novo design;
Discovery of dipeptidyl peptidase IV (DPP4) inhibitors based on a novel indole scaffold
Keywords: طراحی مجدد; DPP4 inhibitor; Type 2 diabetes; De novo design; Indole scaffold; Crystal structure
Structure-based de novo design and biochemical evaluation of novel BRAF kinase inhibitors
Keywords: طراحی مجدد; BRAF kinase; Inhibitor; Docking; Anticancer agents; De novo design;
In vitro antibacterial and antimalarial activity of dehydrophenylalanine-containing undecapeptides alone and in combination with drugs
Keywords: طراحی مجدد; Antimicrobial peptides; De novo design; Dehydrophenylalanine; Antiplasmodial activity;
Structure-based de novo design of Eya2 phosphatase inhibitors
Keywords: طراحی مجدد; De novo design; Eya2 phosphatase; Inhibitor; Chelating group; Anticancer agents
Automated generation of turn mimetics: Proof of concept study for the MC4 receptor
Keywords: طراحی مجدد; MC4 receptor; Melanocortin 4 receptor; Turn mimetics; β Turns; De novo design; Flexible alignments;
Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists
Keywords: طراحی مجدد; De novo design; Drug discovery; Synthetic accessibility; Synthesis design; Virtual screening; MDFNKONIJQYFPS-UHFFFAOYSA-N; BEXLGYMADAVLBV-MRXNPFEDSA-N; BEXLGYMADAVLBV-INIZCTEOSA-N; WLFMJHYSRBZBMY-UHFFFAOYSA-N; LLPGJMNCBYZYOZ-GOSISDBHSA-N; KSEKHDPSPJWLQE-U
COMPUTATIONAL TOOLS FOR RATIONAL PROTEIN ENGINEERING OF ALDOLASES
Keywords: طراحی مجدد; protein engineering; substrate specificity; stereoselectivity; de novo design; transaldolase; biocatalysis
Structure-guided expansion of kinase fragment libraries driven by support vector machine models
Keywords: طراحی مجدد; FBDD; fragment-based drug design; SBDD; structure-based drug design; QSAR; quantitative structure activity relationship; SVM-FP; support vector machine-fingerprints; PPV; positive predicted value; LE; ligand efficiency; HAC; heavy atom count; AMW; atomi
Synthesis of aryl phosphates based on pyrimidine and triazine scaffolds
Keywords: طراحی مجدد; 2-Aminopyrimidines; Aryl phosphates; Heck reaction; Suzuki–Miyaura reaction; 1,3,5-Triazines; Protein–tyrosine kinases; Grb2-SH2 domain; De novo design
PhDD: A new pharmacophore-based de novo design method of drug-like molecules combined with assessment of synthetic accessibility
Keywords: طراحی مجدد; Pharmacophore model; De novo design; Assessment of synthetic accessibility; Drug-like molecule
Structure-based de novo design and biochemical evaluation of novel Cdc25 phosphatase inhibitors
Keywords: طراحی مجدد; Cdc25 phosphatase; De novo design; Docking; Anticancer agents;
Human sialidase inhibitors: Design, synthesis, and biological evaluation of 4-acetamido-5-acylamido-2-fluoro benzoic acids
Keywords: طراحی مجدد; Sialidase; De novo design; Virtual screening; Inhibitor design; Fluoro benzoic acid; Ludi/CAP; Docking
The use of ligand-based de novo design for scaffold hopping and sidechain optimization: Two case studies
Keywords: طراحی مجدد; De novo design; Scaffold hopping; Ligand-based design; Fingerprints; SNRI; GnRH receptor
Modulation of protein stability by O-glycosylation in a designed Gc-MAF analog
Keywords: طراحی مجدد; De novo design; GalNAc; Thermodynamic stability; O-glycosylation; Molecular dynamics;
A new class of histamine H3 receptor antagonists derived from ligand based design
Keywords: طراحی مجدد; Histamine H3 receptor; SAR; Pharmacophore model; De novo design; Skelgen
Structure based de novo design of novel glycogen synthase kinase 3 inhibitors
Keywords: طراحی مجدد; GSK-3; Ludi; De novo design; Structure based design; Molecular docking
Scaffold oriented synthesis. Part 1: Design, preparation, and biological evaluation of thienopyrazoles as kinase inhibitors
Keywords: طراحی مجدد; Thienopyrazoles; Kinase inhibitors; KDR inhibitors; Targeted libraries; De novo design
De novo design TNF-α antagonistic peptide based on the complex structure of TNF-α with its neutralizing monoclonal antibody Z12
Keywords: طراحی مجدد; TNF-α; Antagonistic peptide; De novo design; Molecular modeling
De novo design of a two-stranded coiled-coil switch peptide
Keywords: طراحی مجدد; Coiled coil; Amyloid fibril; de novo design; Sequence-to-structure rules; Peptide model system
Voltammetry and in situ scanning tunnelling microscopy of de novo designed heme protein monolayers on Au(111)-electrode surfaces
Keywords: طراحی مجدد; De novo design; Artificial protein; Electrochemical STM; Single-crystal electrochemistry
Engineering d-amino acid containing novel protease inhibitors using catalytic site architecture
Keywords: طراحی مجدد; Protease inhibitors; Serine proteases; d-Homoserine; De novo design