Keywords: انرژی آزاد اتصال; Aquaporin; Inhibition; Bacopaside-I; Torsemide; Binding free energy; Molecular docking; Molecular dynamics simulation;
مقالات ISI انرژی آزاد اتصال (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: انرژی آزاد اتصال; Cortisol; Glucocorticoid receptor; Molecular dynamics simulation; Binding free energy; Calculations;
Fluorine multipolar interaction: Toward elucidating its energetics in binding recognition
Keywords: انرژی آزاد اتصال; Fluorine; Multipolar interaction; Matched molecular pair (MMP); Binding free energy; Lipophilic efficiency (LipE);
Keywords: انرژی آزاد اتصال; Antibody; Arginine; Binding free energy; Molecular dynamics simulation; Multimodal chromatography;
Keywords: انرژی آزاد اتصال; Apigenin; Pneumolysin; Molecular dynamics simulation; Binding free energy;
Keywords: انرژی آزاد اتصال; Binding free energy; Alchemical simulations; Solute tempering; Hamiltonian Replica Exchange; Jarzynski theorem; Crooks theorem; Drug-receptor; Molecular dynamics; Nonequilibrium process;
Keywords: انرژی آزاد اتصال; Hemagglutinin; Natural compounds; Molecular docking; Density functional theory; Molecular dynamics simulation; Binding free energy;
Keywords: انرژی آزاد اتصال; Antigen-antibody complex; Complementarity determining region; Binding free energy; Molecular dynamics simulation; Energetic contribution; Amino acid residues;
Keywords: انرژی آزاد اتصال; Brassinosteroids; BRI1; BAK1; Molecular docking; Binding free energy;
Keywords: انرژی آزاد اتصال; Mean force; Molecular dynamic simulations; Polar interaction; Hydrophobic interaction; Binding free energy
Keywords: انرژی آزاد اتصال; Glucose 6-phosphate dehydrogenase; Binding mode; Binding free energy; Molecular docking; Molecular dynamics simulation; MM–PBSA
Insights into the structural features and stability of peptide nucleic acid with a D-prolyl-2-aminocyclopentane carboxylic acid backbone that binds to DNA and RNA
Keywords: انرژی آزاد اتصال; Peptide nucleic acid; PNA-DNA; PNA-RNA; Binding free energy; Molecular dynamics simulation;
Understanding the inhibitory mechanism of BIT225 drug against p7 viroporin using computational study
Keywords: انرژی آزاد اتصال; Viroporin; Ionic flux; Binding free energy; P7; g_mmpbsa;
Molecular dynamics study of TMPA mediated dissociation of Nur77-LKB1 complex
Keywords: انرژی آزاد اتصال; Nur77-LKB1 complex; TMPA; Molecular dynamics; Complex dissociation mechanisms; Binding free energy; Regulation;
A hybrid solver of size modified Poisson-Boltzmann equation by domain decomposition, finite element, and finite difference
Keywords: انرژی آزاد اتصال; Poisson-Boltzmann equation; Finite element method; Finite difference method; Domain decomposition; Electrostatic solvation free energy; Binding free energy;
The influences of E22Q mutant on solvated 3Aβ11-40 peptide: A REMD study
Keywords: انرژی آزاد اتصال; E22Q mutant; Aβ oligomer; REMD; Binding free energy; Trimer;
Alternative dimerization interfaces in the glucocorticoid receptor-α ligand binding domain
Keywords: انرژی آزاد اتصال; Glucocorticoid receptor; Ligand binding domain; Homodimer; Binding free energy; Sequence conservation; Molecular modeling;
Biochemical and dynamic basis for combinatorial recognition of H3R2K9me2 by dual domains of UHRF1
Keywords: انرژی آزاد اتصال; UHRF1; Tandem Tudor Domains; TTD-PHD; H3K9me2 recognition; 53BP1; Isothermal titration calorimetry; Molecular dynamics simulation; TTD; Tandom Tudor domain; PHD; Plant Homeodomain; TTD-PHD; Tandom Tudor domain- Plant Homeodomain; MD; Molecular dynamics; I
Binding affinity of the L-742,001 inhibitor to the endonuclease domain of A/H1N1/PA influenza virus variants: Molecular simulation approaches
Keywords: انرژی آزاد اتصال; A/H1N1/PA viruses; pH1N1 PA influenza virus; PR8 PA influenza virus; SMD; MM-PBSA; FEP; Binding free energy;
Anti-dengue virus activity of scytovirin and evaluation of point mutation effects by molecular dynamics and binding free energy calculations
Keywords: انرژی آزاد اتصال; Dengue virus; Scytovirin; Antiviral activity; Molecular dynamics; Binding free energy;
Effect of the R119G mutation on human P5CR structure and its interactions with NAD: Insights derived from molecular dynamics simulation and free energy analysis
Keywords: انرژی آزاد اتصال; P5CR; Cutis laxa; Molecular dynamics; Binding free energy;
Exploring the selectivity of auto-inducer complex with LuxR using molecular docking, mutational studies and molecular dynamics simulations
Keywords: انرژی آزاد اتصال; Vibrio harveyi; LuxR; Molecular docking; Molecular dynamics simulations; Binding free energy; Structure based virtual screening;
An effective HIV-1 integrase inhibitor screening platform: Rationality validation of drug screening, conformational mobility and molecular recognition analysis for PFV integrase complex with viral DNA
Keywords: انرژی آزاد اتصال; HIV-1 integrase; Molecular docking; Molecular dynamics simulation; Binding free energy; Drug design;
Exploring the binding mechanism of Heteroaryldihydropyrimidines and Hepatitis B Virus capsid combined 3D-QSAR and molecular dynamics
Keywords: انرژی آزاد اتصال; Heteroaryldihydropyrimidines (HAPs); HBV capsid protein; Quantitative structure-activity relationship; Molecular dynamics; Binding free energy;
Effects of the central potassium ions on the G-quadruplex and stabilizer binding
Keywords: انرژی آزاد اتصال; G-Quadruplex; Potassium ion; Binding process; Binding free energy;
Molecular insights into the specific recognition between the RNA binding domain qRRM2 of hnRNP F and G-tract RNA: A molecular dynamics study
Keywords: انرژی آزاد اتصال; hnRNP F; RNA binding domain; G-tract RNA; Binding free energy; Molecular dynamics simulation; Specific recognition;
Insight into the function of the key residues in the binding clefts of the substrate with CBM4-2 of xylanase Xyn10A by molecular modeling and free energy calculation
Keywords: انرژی آزاد اتصال; Xylanase; Carbohydrate binding modules; Molecular simulation; Binding free energy;
Conformational and energetic properties of pyrrolidinyl PNA-DNA duplexes: A molecular dynamics simulation
Keywords: انرژی آزاد اتصال; Molecular dynamics simulation; Pyrrolidinyl PNA; Peptide nucleic acid; Binding free energy; Hydrogen bonding;
Combined in silico approaches for the identification of novel inhibitors of human islet amyloid polypeptide (hIAPP) fibrillation
Keywords: انرژی آزاد اتصال; Islet amyloid polypeptide; Protein structure prediction; Pharmacophore modeling; Computational docking; Molecular dynamics simulation; Binding free energy;
Insights into the Functions of M-T Hook Structure in HIV Fusion Inhibitor Using Molecular Modeling
Keywords: انرژی آزاد اتصال; Molecular dynamic simulation; MM-PB/GBSA; Binding free energy; HIV-1; Fusion inhibitors
dsRNA-protein interactions studied by molecular dynamics techniques. Unravelling dsRNA recognition by DCL1
Keywords: انرژی آزاد اتصال; Molecular dynamics; dsRNA recognition; dsRBD; miRNA processing; Binding free energy; Mismatch base pair;
Understanding the non-catalytic behavior of human butyrylcholinesterase silent variants: Comparison of wild-type enzyme, catalytically active Ala328Cys mutant, and silent Ala328Asp variant
Keywords: انرژی آزاد اتصال; Human butyrylcholinesterase; Natural variant; Silent variant; Myorelaxant abnormal response; Succinylcholine; Mivacurium; Prolonged apnea; Molecular dynamics; Binding free energy; Umbrella Sampling; AChE; acetylcholinesterase; BCh; butyrylcholine; BCHE; b
Incorporation of side chain flexibility into protein binding pockets using MTflex
Keywords: انرژی آزاد اتصال; Movable Type method; Receptor flexibility; Binding free energy; Docking; Scoring;
Identification of phenoxyacetamide derivatives as novel DOT1L inhibitors via docking screening and molecular dynamics simulation
Keywords: انرژی آزاد اتصال; DOT1L inhibitor; Virtual screening; Docking; Molecular dynamic simulation; Binding free energy
A mechanistic approach to explore novel HDAC1 inhibitor using pharmacophore modeling, 3D- QSAR analysis, molecular docking, density functional and molecular dynamics simulation study
Keywords: انرژی آزاد اتصال; Molecular docking; Pharmacophore; 3D-QSAR; Molecular dynamics; Binding free energy; Density functional theory;
Effect of allosteric molecules on structure and drug affinity of HIV-1 protease by molecular dynamics simulations
Keywords: انرژی آزاد اتصال; HIV-1 protease; Inhibitor; Allosteric inhibitor; Molecular dynamics simulation; Binding free energy;
Calculation of binding free energy of short double stranded oligonucleotides using MM/3D-RISM-KH approach
Keywords: انرژی آزاد اتصال; DNA; Solvation free energy; Binding free energy; Molecular dynamics simulation; 3D-RISM-KH molecular theory of solvation;
Binding interaction of SGLT with sugar and thiosugar by the molecular dynamics simulation
Keywords: انرژی آزاد اتصال; Luseogliflozin; Co-transporter; Molecular dynamics; Binding free energy; Bennett's acceptance ratio method;
In silico and experimental validation of protein-protein interactions between PknI and Rv2159c from Mycobacterium tuberculosis
Keywords: انرژی آزاد اتصال; Protein-protein interaction; PknI; Homology modeling; Protein docking; Molecular dynamics; Binding free energy;
Molecular recognition of avirulence protein (avrxa5) by eukaryotic transcription factor xa5 of rice (Oryza sativa L.): Insights from molecular dynamics simulations
Keywords: انرژی آزاد اتصال; Gene-for-gene; Molecular dynamics; Hypersensitive response (HR); MM/PBSA; Structural biology; Binding free energy;
Design and synthesis of quinolinopropellane derivatives with selective δ opioid receptor agonism
Keywords: انرژی آزاد اتصال; KSZYKGRYELDMJF-CLJLJLNGSA-N; PXIODNLTTYWACV-KAYWLYCHSA-N; Opioid; DOR; Propellane structure; Binding mode; Binding free energy;
Enhanced stability of a naringenin/2,6-dimethyl β-cyclodextrin inclusion complex: Molecular dynamics and free energy calculations based on MM- and QM-PBSA/GBSA
Keywords: انرژی آزاد اتصال; Naringenin; Cyclodextrin; Inclusion complex; Binding free energy; MM- and QM-PBSA/GBSA
Insight into the interaction mechanism of inhibitors P4 and WK23 with MDM2 based on molecular dynamics simulation and different free energy methods
Keywords: انرژی آزاد اتصال; MD simulation; p53-MDM2 interaction; Binding free energy; MM-GBSA; SIE method;
Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations
Keywords: انرژی آزاد اتصال; Nicotine; Enzyme inhibitor; Binding free energy; Molecular modeling;
Affinity of HIV-1 antibody 2G12 with monosaccharides: A theoretical study based on explicit and implicit water models
Keywords: انرژی آزاد اتصال; HIV-1 antibody 2G12; d-Mannose and d-fructose; FMO-PCM; In silico ligand structure; Solvation effect; Binding free energy
GMXPBSA 2.0: A GROMACS tool to perform MM/PBSA and computational alanine scanning
Keywords: انرژی آزاد اتصال; Molecular dynamics simulation; Binding free energy; Virtual screening; GROMACS; Computational alanine scanning; MM/PBSA;
Insight into the structural mechanism for PKBα allosteric inhibition by molecular dynamics simulations and free energy calculations
Keywords: انرژی آزاد اتصال; PKB/Akt; protein kinase B; MD; molecular dynamics; PI3K; phosphatidylinostiol-3-kinase; PDK1; 3â²-phosphoinositide-dependent kinase-1; PTEN; phosphatase and tensin homolog; MM/PBSA; molecular mechanics/Poisson Boltzmann surface area; MM/GBSA; molecular m
Extra precision docking, free energy calculation and molecular dynamics simulation studies of CDK2 inhibitors
Keywords: انرژی آزاد اتصال; Cell-cycle; Glide XP docking; MM-GBSA; Binding free energy; Biological activity;
Molecular dynamics simulations studies and free energy analysis on inhibitors of MDM2–p53 interaction
Keywords: انرژی آزاد اتصال; MD simulations; MM-GBSA; Binding free energy; MDM2–p53 interaction; Conformational mobility
Communication between the active site and the allosteric site in class A beta-lactamases
Keywords: انرژی آزاد اتصال; BLIP, beta-lactamase inhibitor protein; MD, molecular dynamics; MSF, mean square fluctuations; RMSD, root mean square deviation; VMD, visual molecular dynamicsBeta-lactamase; Ligand binding; Molecular dynamics simulations; Binding free energy; Allostery