Keywords: میانگین انحراف مربع ریشه; Cannabis sativa L. chemotypes; Standardized extracts; Non-psychotropic phytocannabinoids; Aldose reductase inhibitory activity; Molecular docking study; ALR2; aldose reductase; ARIs; aldose reductase inhibitors; â9-THC; â9-tetrahydrocannabinol; CBD; c
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Keywords: میانگین انحراف مربع ریشه; Soybean trypsin inhibitor; Ramachandran spectroscopy; Root mean square deviation; GROMACS; Hydrophobic effect;
Keywords: میانگین انحراف مربع ریشه; CVDs; cardiovascular diseases; sEH; soluble epoxide hydrolase; MD; molecular dynamics; EETs; epoxyeicosatrienoic acids; DHETs; dihydroxy-eicosatrienoic acids; MM/PBSA; molecular mechanics poisson-boltzmann surface area; ROF; rule of five; NVT; number of p
Keywords: میانگین انحراف مربع ریشه; CV; Control Valve; DPT; Differential Pressure Transducer; HTC; Heat Transfer Coefficient; HTD; Heat Transfer Deterioration; HTE; Heat Transfer Enhancement; PIEs; Postulated Initiating Event; PT; Pressure Transducer; RMSD; Root Mean Square Deviation; SCWR;
Keywords: میانگین انحراف مربع ریشه; B3LYP; Becke Three-Parameter Lee-Yang-Parr; B3LYP-D3; Becke Three-Parameter Lee-Yang-Parr method with Grimme's corrections for Van der Walls forces; CENAPAD-SP; Centro Nacional de Processamento de Alto Desempenho do Estado de São Paulo; DFT; density fu
Keywords: میانگین انحراف مربع ریشه; aFAK; active FAK; AL; activation loop; CL; catalytic loop; CMD; classical molecular dynamics; FAK; focal adhesion kinase; FAT; focal adhesion targeting domain; FERM; 4.1 ezrin radixin moesin; GL; glycine rich loop; H; helix; hFAK; hyperactive FAK; iFAK; i
Keywords: میانگین انحراف مربع ریشه; 3D-structure; three-dimensional structure; CC; coiled-coil domain; E1; ubiquitin activating enzyme; E2; ubiquitin conjugating enzyme; E3; ubiquitin ligase; HIV; human immunodeficiency virus 1; IBD; inflammatory bowel disease; MG53 (TRIM72); Mitsugumin 53;
Keywords: میانگین انحراف مربع ریشه; ELF; extremely low frequency; AC; alternating current; TCO; tjänstemännens centralorganisation; ICNIRP; international commission on non-ionizing radiation protection; IEEE; institute of electrical and electronic engineers; CPU; central processing unit;
Keywords: میانگین انحراف مربع ریشه; BSO; buthioninesulfoximine; Cys; cysteine; DOPC; 1,2-dioleoyl-sn-glycero 3 phosphocoline; DEM; diethyl maleate, DTT, dithiotreitol; cGPx4; cytosolic GPx4; CL; cardiolipin; GPx; glutathione peroxidases; -OOH; hydroperoxide group; MD; molecular dynamics; mG
Keywords: میانگین انحراف مربع ریشه; RMSD; root mean square deviation; MD; molecular dynamics simulation; MM-PBSA; molecular mechanics Poisson-Boltzmann surface area; Carbon nanotubes; Surfactant peptide; Molecular dynamics simulation; Steric hindrance; Docking; MM-PBSA binding free energy;
Keywords: میانگین انحراف مربع ریشه; DTNB; 5,5â²-dithiobis(2-nitrobenzoate); DTPA; diethylenetriaminepentaacetic acid; FTIR; Fourier transform infrared spectroscopy; HB; hydrogen bond/bonding; HSA; human serum albumin; HSA-SH; thiol of human serum albumin; HSA-Sâ; thiolate of human se
Keywords: میانگین انحراف مربع ریشه; BCAA; branched-chain amino acids; EAA; essential amino acids; BCAT; branched-chain aminotransferase; BCKDH; branched-chain α-keto acid dehydrogenase; PDB; protein data bank; RMSD; root mean square deviation; Branched-chain amino acids (BCAA); Homology mo
Keywords: میانگین انحراف مربع ریشه; ADA; Adenosine Deaminase; MD; molecular dynamics; DEG; Database of Essential Genes; ROF; Lipinski's rule of five; MW; molecular weight; clogP; Octanol-water partition co-efficient; HBD; hydrogen bond donor; HBA; hydrogen bond acceptor; NVT; Number of part
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: میانگین انحراف مربع ریشه; ABF; Adaptive Biasing Force; ADP; Adenosine Diphosphate; aHL; alpha-Hemolysin; AMBER; Assisted Model Building with Energy Refinement; AMP; Adenosine Monophosphate; AMOEBA; Atomic Multipole Optimized Energetics for Biomolecular Simulation; ATP; Adenosine T
Keywords: میانگین انحراف مربع ریشه; Acetyl esterase; Carbohydrate esterase family 3; Talaromyces cellulolyticus; SGNH-hydrolase; Catalytic triad; Oxyanion hole; TcAE206; the catalytic domain of acetylesterase from Talaromyces cellulolyticus; S10A; mutant of TcAE206 substituted serine 10 wit
Keywords: میانگین انحراف مربع ریشه; 5α-DHP; 5α-pregnanedione or 5α-dihydroprogesterone; 5β-DHP; 5β-pregnanedione or 5β-dihydroprogesterone; P; progesterone; ovx; ovariectomized; E2; estradiol; EB; estradiol benzoate; DM; dipole moment; ANOVA; analysis of variance; CNS; central nervous
Keywords: میانگین انحراف مربع ریشه; ACH; air changes per hour; DHW; domestic hot water; HVAC; heating ventilation and air conditioning; MBE; mean bias error; RMSD; root mean square deviation; Prefabricated low energy house; Pellet boiler; Floor heating system; On-site monitoring; Building s
Keywords: میانگین انحراف مربع ریشه; AMA; amantadine; BFM; bond fluctuation method; BST-2; bone marrow stromal cell antigen 2; CD; circular dichroism; CGMD; coarse-grained molecular dynamics; ClyA; cytolysin A; DHPC; dihexanoylphosphocholine; DPC; dodecylphosphocholine; E. coli; Escherichia
Keywords: میانگین انحراف مربع ریشه; PPL-Cl; procine pancreatic lipase in closed conformation; PPL-O; lipase in closed conformation; PPL+Â colip; lipase-colipase complex; PPL-colip; only lipase chain of lipase-colipase complex; RMSD; root mean square deviation; RMSF; root mean square flu
Keywords: میانگین انحراف مربع ریشه; RMSD; root mean square deviation; MD; molecular dynamics; GROMACS; groningen machine for chemical simulations; Protein modeling; Protein design; Molecular dynamics simulations; In silico mutation analysis;
Keywords: میانگین انحراف مربع ریشه; PPL-Cl; procine pancreatic lipase in closed conformation; PPL-O; lipase in closed conformation; PPL+Â colip; lipase-colipase complex; PPL-colip; only lipase chain of lipase-colipase complex; PPLmut-Cl; lipase with point mutations D250V and E254 in closed
Keywords: میانگین انحراف مربع ریشه; Molecular dynamics; Disease; Diagnostic use; Protein stability; AGAL; lysosomal alpha-galactosidase; DGJ; 1-deoxy-galactonojirimycin; RMSD; Root mean square deviation; RMSF; root mean square fluctuation;
Keywords: میانگین انحراف مربع ریشه; FF; diphenylalanine; MD; molecular dynamics; RMSD; root mean square deviation; dEE; end-to-end distance; SASA; solvent accessible surface area; Diphenylalanine peptide; Piezoelectric peptide; Atomistic molecular dynamics; External electric field; Peptideâ
Keywords: میانگین انحراف مربع ریشه; CLD; Cartesian Langevin dynamics; CS; canonical sampling; MC; Monte Carlo; MD; molecular dynamics; MSM; Markov state model; PCA; principal component analysis; PES; potential energy surface; PIGS; Progress Index-Guided Sampling; REX; replica exchange; RMSD
Keywords: میانگین انحراف مربع ریشه; 2D; two-dimensional; 3D; three-dimensional; CDR; complementarity determining region; CMC; chemistry, manufacturing and control; CPCA; composite protein for clinical applications; CS; canonical structure; EMBL-EBI; EMBL European Bioinformatics Institute; F
Keywords: میانگین انحراف مربع ریشه; PAN; polymerase acidic protein N-terminal domain; MD; molecular dynamics; MM/GBSA; molecular mechanics/generalized Born surface area; H5N1; hemagglutinin type 5 and neuraminidase type; M2 protein; matrix protein 2; HIV; human immunodeficiency virus; SBDD;
Keywords: میانگین انحراف مربع ریشه; TNFα; tumour necrosis factor-α; IL-1β; interleukin-1 β; IL-1F; interleukin-1 family; M-I; Mekler-Idlis; MRT; molecular recognition theory; DMSO; dimethylsulphoxide; COSY; correlation spectroscopy; NOE; nuclear Overhauser effect; NOESY; nuclear Ove
Keywords: میانگین انحراف مربع ریشه; SPs; synthetic progestins; MPA; medroxyprogesterone acetate; MGA; megestrol acetate; CLA; chlormadinone acetate; NET; norethisterone; NED; norethynodrel; LNG; levonorgestrel; PR; progesterone receptor; mA; monomer A; mB; monomer B; EB; estradiol benzoate;
Keywords: میانگین انحراف مربع ریشه; MLP; major latex protein; PDB; Protein Data Bank; PR-10; pathogenesis-related proteins family 10; RMSD; root mean square deviation; RRP; ripening related protein; Act d 11; Kirola; Allergen; Food allergy; Kiwifruit; Bet v 1;
Keywords: میانگین انحراف مربع ریشه; 3D; Three-Dimensional; AFM; Atomic Force Microscopy; CCS; Collision Cross Section; EM; Electron Microscopy; EPR; Electron Paramagnetic Resonance; FRET; Förster resonance energy transfer; IM; Ion Mobility; RMSD; Root Mean Square Deviation; MD; Molecular D
Keywords: میانگین انحراف مربع ریشه; BLAST; alignment search tool; KP; known proteins; MD; molecular dynamics; RMSD; root mean square deviation; UP; unknown proteins; PDB; Protein Data Bank; Schistosoma mansoni; Vaccine; Bioinformatics; Molecular modeling;
Keywords: میانگین انحراف مربع ریشه; PDB; protein data bank; CI2; chymotrypsin inhibitor 2; FKPB; FK506 binding protein; rmsd; root mean square deviation; NOE; nuclear Overhauser enhancement; PB; Poisson-Boltzmann; Hydrogen exchange; NMR; Continuum dielectric; Protein electrostatics; Struc
Characterization of an RNase with two catalytic centers. Human RNase6 catalytic and phosphate-binding site arrangement favors the endonuclease cleavage of polymeric substrates
Keywords: میانگین انحراف مربع ریشه; 3â²-CMP; cytidine 3â²-monophosphate; Câ¯>â¯p; Cytidine 2â²,3â²-cyclic phosphate; ECP; Eosinophil Cationic Protein; poly(C); Polycytidylic acid; RMSD; Root mean square deviation; Endoribonuclease; RNaseA; RNase6; Substrate binding site; Protein cryst
Eurecon: Equidistant uniform rigid-body ensemble constructor
Keywords: میانگین انحراف مربع ریشه; Conformational ensemble; Rigid-body decoys; Root mean square deviation; Near-native conformations;
Crystal structures of the disease-causing D444V mutant and the relevant wild type human dihydrolipoamide dehydrogenase
Keywords: میانگین انحراف مربع ریشه; h; human; E3; (dihydro)lipoamide dehydrogenase, the common E3 component of the mitochondrial 2-oxo acid dehydrogenase complexes; LADH; (dihydro)lipoamide dehydrogenase; KGDHc; alpha-ketoglutarate (also known as 2-oxoglutarate) dehydrogenase complex; PDHc;
Identification of the cognate peptide-MHC target of T cell receptors using molecular modeling and force field scoring
Keywords: میانگین انحراف مربع ریشه; TCR; T cel receptors; MHC; Major Histocompatibility Complex; IEDB; immune epitope database; HLA; human leukocyte antigen; CDR; complementarity determining region; RMSD; root mean square deviation; PDB; Protein Data Bank; MCM; Monte Carlo Method; AUC; area
Tauroursodeoxycholic acid binds to the G-protein site on light activated rhodopsin
Keywords: میانگین انحراف مربع ریشه; Bile acid; Chemical biology; G protein; G proteinâcoupled receptor (GPCR); Molecular docking; Photoreceptor; Phototransduction; Retina; Rhodopsin; Signal transduction; GPCR; G-protein coupled receptor; G-protein; heterotrimeric GTP-binding protein; R; d
Characterization of metabolic network of oxalic acid biosynthesis through RNA seq data analysis of developing spikes of finger millet (Eleusine coracana): Deciphering the role of key genes involved in oxalate formation in relation to grain calcium accumul
Keywords: میانگین انحراف مربع ریشه; SGAT; Serine Glyoxalate Amino-Transferase; GGAT; Glutamate Glyoxylate Amino-Transferase; ICL; Isocitrate Lyase; GLO; Glyoxal Oxidase; MHAR; Mono Dehydro Ascorbate Reductase; APO; Ascorbate Per Oxidase; OXO; Oxalate Oxidase; FPKM; Fragments Per Kilobase of
Structural patterns of the human ABCC4/MRP4 exporter in lipid bilayers rationalize clinically observed polymorphisms
Keywords: میانگین انحراف مربع ریشه; 6-MP; 6-mercaptopurine; ABC; ATP-binding cassette; ADV; adefovir; AZT; azidothymidine; BLOSUM; blocks substitution matrix; CFTR; cystic fibrosis transmembrane conductance regulator; Chol; cholesterol; cryo-EM; cryo-electronic microscopy; DMAV; dimethylars
The intrinsic flexibility of the aptamer targeting the ribosomal protein S8 is a key factor for the molecular recognition
Keywords: میانگین انحراف مربع ریشه; MD; Molecular Dynamics; RMSD; root mean square deviation; RMSIP; the root mean square inner product; SELEX; Systematic Evolution of Ligands by Exponential Enrichment; APT; Aptamer; PDB; Protein Data Bank; H-bonds; Hydrogen bonds; SELEX; Systematic Evoluti
A Computational workflow for the identification of the potent inhibitor of type II secretion system traffic ATPase of Pseudomonas aeruginosa
Keywords: میانگین انحراف مربع ریشه; kj/mol; kilojoule per mol; MD; molecular dynamics; MM; molecular mechanics; MM-GBSA; molecular mechanics - generalized born and surface area; OPLS; optimized potential for liquid simulations; GBSA; generalized-born surface area; PME; particle mesh ewa
Network and structure based inference of functional single nucleotide polymorphisms associated with the TGFβ1 gene and its role in colorectal cancer (CRC)
Keywords: میانگین انحراف مربع ریشه; CRC; colorectal cancer; TGFβ1; transforming growth factor-β1; MAPK; mitogen-activated protein kinases; PKC; protein kinase C; SNPs; single nucleotide polymorphisms; TFs; transcription factors; NCBI; National Center for Biotechnology Information; ns-SNPs
Structural model, functional modulation by ivermectin and tissue localization of Haemonchus contortus P-glycoprotein-13
Keywords: میانگین انحراف مربع ریشه; Nematode; Haemonchus contortus; ABC transporters; P-glycoprotein; Ivermectin; Homology modeling; ABC; ATP-binding cassette; ACD; actinomycin D; AH; anthelmintic; BlastP; protein Basic Local Alignment Search Tool; bp; base pairs; Cel; Caenorhabditis elegan
Calmodulins from Schistosoma mansoni: Biochemical analysis and interaction with IQ-motifs from voltage-gated calcium channels
Keywords: میانگین انحراف مربع ریشه; ANS; anilinonaphthalene-8-sulfonate; BS3; bis(sulfosuccinimidyl)suberate; CPZ; chlorpromazine; PZQ; praziquantel; rmsd; root mean square deviation; SmCaM1; one of the two calmodulins from S. mansoni; SmCaM2; one of the two calmodulins from S. mansoni; TFP
Crystal structure and substrate specificity of ExoY, a unique T3SS mediated secreted nucleotidyl cyclase toxin from Pseudomonas aeruginosa
Keywords: میانگین انحراف مربع ریشه; X-ray crystallography; Nucleotidyl cyclase toxins; T3SS; Anthrax toxA family; Non-canonical secondary messengers; One-metal-ion dependent catalysis; ExoY; exogenous toxin Y; T3SS; Type III secretory systems; AA-NC; actin-activated nucleotidyl cyclase; EF;
Extraction of nitrogen compounds from model fuel using 1-ethyl-3-methylimidazolium methanesulfonate
Keywords: میانگین انحراف مربع ریشه; COSMO-RS; Conductor-like Screening Model for Real Solvents; BP functional; Becke-Perdew functional; DFT; density functional theory; EDN; extractive denitrogenation; HDN; hydrodenitrogenation; IL; ionic liquid; LLE; liquid-liquid extraction; NRTL; non-rand
Pore formation and the key factors in antibacterial activity of aurein 1.2 and LLAA inside lipid bilayers, a molecular dynamics study
Keywords: میانگین انحراف مربع ریشه; AMPs; antimicrobial peptides; DPPC; dipalmitoyl phosphatidylcholine; RMSD; Root Mean Square Deviation; RMSF; Root Mean Square Fluctuation; MD; molecular dynamics; SAS; solvent accessible surface; DSSP; define secondary structure of proteins; 5PM; 5-peptid
X-ray, DFT, FTIR and thermal study of the antimicrobial N-benzenesulfonyl-1H-1,2,3-benzotriazole
Keywords: میانگین انحراف مربع ریشه; N-benzenesulfonyl benzotriazole; Trypanosoma cruzi; 3D structure; FTIR; Thermal analysis; NBSBZT; N-benzenesulfonyl-1H-1,2,3-benzotriazole; BZT; Benzotriazole; SCXRD; Single Crystal X-ray Diffraction; XRPD; X-ray Powder Diffraction; DFT; Density Functiona
Conservation and variation of the hepatitis E virus ORF2 capsid protein
Keywords: میانگین انحراف مربع ریشه; HEV; hepatitis E virus; ORF; open reading frames; AA; amino acid; ICTV; International Committee on Taxonomy of Virus; PDB; Protein Data Bank; RMSD; root mean square deviation; VLP; virus-like particles; mAb; monoclonal antibody; MW; molecular weight; NCBI
Assessing GPCR homology models constructed from templates of various transmembrane sequence identities: Binding mode prediction and docking enrichment
Keywords: میانگین انحراف مربع ریشه; A2AAR; adenosine receptor A2A; AUC; area under curve; β2AR; beta 2 adrenergic receptor; D3R; dopamine receptor D3; δOR; delta-opioid receptor; ECL; extracellular loop; GPCR; G protein-coupled receptor; H1R; histamine receptor H1; ICL; intracellular loop