Keywords: دینامیک مولکولی Steered; Steered molecular dynamics; Loading device effects; Globular protein; Anisotropic unfolding pathway;
مقالات ISI دینامیک مولکولی Steered (ترجمه نشده)
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Keywords: دینامیک مولکولی Steered; Collagen; Steered molecular dynamics; Deformation mechanisms; Young's modulus; Tropocollagen; Nanomechanics;
Keywords: دینامیک مولکولی Steered; Multi-target drug design; Steered molecular dynamics; Alzheimer's disease; Amyloid beta peptide; β-secretase; PPARγ; LXRα;
Keywords: دینامیک مولکولی Steered; Permeability coefficient; Skin permeation; Steered Molecular Dynamics; Stratum corneum model; Simulation;
The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases
Keywords: دینامیک مولکولی Steered; B3LYP; Becke 3 parameter Lee - Yang - Parr functional; CA; carbonic anhydrase; CHARMM; Chemistry at HARvard Molecular Mechanics; DFT; density functional theory; FF; force field; MD; Molecular Dynamics; NAMD; Nanoscale Molecular Dynamics; NBO; Natural
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: دینامیک مولکولی Steered; 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: دینامیک مولکولی Steered; ABPP; activity-based protein profiling; ALPS; amphipathic lipid packing sensor; CERT; ceramide transport protein; CG; coarse-grained; DESRES; D.E. Shaw research; DMS; DESRES molecular structure; EM; electron microscopy; EPR; electron paramagnetic resonanc
Keywords: دینامیک مولکولی Steered; Collagen micro-fibril; Cross-link; Viscoelastic properties; Steered molecular dynamics; Creep simulations; Quasi-linear viscoelastic (QLV) theory;
Keywords: دینامیک مولکولی Steered; Collagen; Viscoelastic properties; Steered molecular dynamics; Creep simulations; Quasi-linear viscoelastic (QLV) theory; Hydrogen bonds
Keywords: دینامیک مولکولی Steered; Acetylcholinesterase; Aryl acylamidase; o-Nitroacetanilide; o-Nitrotrifluoroacetanilide; Side door; Steered molecular dynamics;
Keywords: دینامیک مولکولی Steered; ANOVA; analysis of variance; BCA; bicinchoninic acid; DA; dopamine; DAT; dopamine transporter; FEP; free energy perturbation; GABA; gamma-amino butyric acid; GAT; GABA transporter; HRP; horseradish peroxidase; IL3; intracellular loop 3; MD; molecular dyna
Effects and limitations of a nucleobase-driven backmapping procedure for nucleic acids using steered molecular dynamics
Keywords: دینامیک مولکولی Steered; RNA; Backmapping; Coarse-graining; Steered molecular dynamics;
In silico study of Moxifloxacin derivatives with possible antibacterial activity against a resistant form of DNA gyrase from Porphyromonas gingivalis
Keywords: دینامیک مولکولی Steered; Porphyromonas gingivalis; Periodontitis; Fluoroquinolone; Structural modeling; Molecular docking; Steered molecular dynamics;
Involvement of aquaporin NIP1;1 in the contrasting tolerance response to root hypoxia in Prunus rootstocks
Keywords: دینامیک مولکولی Steered; LDH1; lactate dehydrogenase 1; NIP; nodulin 26-like intrinsic protein; NPA; asparagine-proline-alanine motifs; ar/R; aromatic/arginine selective filter; SMD; steered molecular dynamics; SD; minimal medium; NIP aquaporin; Prunus; Rootstock; Waterlogging; L
Unbinding pathway energy of glyphosate from the EPSPs enzyme binding site characterized by Steered Molecular Dynamics and Potential of Mean Force
Keywords: دینامیک مولکولی Steered; Steered molecular dynamics; Glyphosate; EPSP; AFM; Potential mean of force; Jarzynski's equation;
Disrupting domain-domain interactions is indispensable for EngA-ribosome interactions
Keywords: دینامیک مولکولی Steered; cryo-EM; Cryo Electron Microscope; PTC; peptidyl transferase center; MD; Molecular Dynamics; SMD; Steered Molecular Dynamics; COM; Center-of-Mass; WHAM; Weighted Histogram Analysis Method; ITC; Isothermal Titration Calorimetry; PMF; Potential of Mean Forc
Mechanical response and deformation mechanics of Type IV pili investigated using steered coarse-grained molecular dynamics simulation
Keywords: دینامیک مولکولی Steered; Mechanical response; Steered molecular dynamics; Type IV pilus; Coarse-grained model;
Exploring the membrane fusion mechanism through force-induced disassembly of HIV-1 six-helix bundle
Keywords: دینامیک مولکولی Steered; Six-helix bundle; Protein unfolding; Molecular dynamics simulations; Interfacial interaction; Membrane fusion; MD; molecular dynamics; SMD; steered molecular dynamics; 6HB; six-helix bundle; NHR/CHR; N/C-terminal heptad repeat; RMSD; root-mean-square devi
Steered molecular dynamics study of inhibitor binding in the internal binding site in dehaloperoxidase-hemoglobin
Keywords: دینامیک مولکولی Steered; Binding pathway; Potential of mean force; Protein-ligand interaction; Michaelis-menten kinetics; Steered molecular dynamics; Jarzynski equality;
Relationship between structural composition and material properties of polymorphic hIAPP fibrils
Keywords: دینامیک مولکولی Steered; hIAPP fibrils; Steered molecular dynamics; Polymorphic structures;
In silico studies on the role of mutant Y337A to reactivate tabun inhibited mAChE with K048
Keywords: دینامیک مولکولی Steered; mAChE; Tabun; Mutant; Reactivation; Steered molecular dynamics; K048
A theoretical view of the C3d:CR2 binding controversy
Keywords: دینامیک مولکولی Steered; C3d; complement fragment 3d; CR2; complement receptor 2; SCR; short consensus repeat; PDB; protein data bank; MD; molecular dynamics; SASA; solvent-accessible surface area; SMD; steered molecular dynamics; AESOP; analysis of electrostatic similarities of
Influence of interfacial interactions on deformation mechanism and interface viscosity in α-chitin-calcite interfaces
Keywords: دینامیک مولکولی Steered; Steered molecular dynamics; Chitin; Calcite; Interfacial stress; Shear viscosity; Interface viscosity;
Mechanical recruitment of N- and C-crosslinks in collagen type I
Keywords: دینامیک مولکولی Steered; α; alpha value; ANOVA; analysis of variance; Cα; alpha carbon; CHARMM/CHARMm; Chemistry at HARvard Molecular Mechanics; deH-HLNL; dehydro-hydroxylysino-norleucine; deH-LNL; dehydro-lysino-norleucine; ECM; extracellular matrix; GBIS; generalized Born imp
Insight into the structural mechanism for PKBα allosteric inhibition by molecular dynamics simulations and free energy calculations
Keywords: دینامیک مولکولی Steered; 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
The ‘order-to-disorder’ conformational transition in CD44 protein: An umbrella sampling analysis
Keywords: دینامیک مولکولی Steered; CD44; Steered molecular dynamics; Conformational transition; Free energy profiles; Umbrella sampling; Glycoproteins
Hydration and distance dependence of intermolecular shearing between collagen molecules in a model microfibril
Keywords: دینامیک مولکولی Steered; Collagen; Microfibril; Tendon; Triple helix; Water bridge; Hydrogen bond; Steered molecular dynamics; Nanomechanics; Deformation; Failure; Stick-slip;
Molecular origin of the sawtooth behavior and the toughness of nacre
Keywords: دینامیک مولکولی Steered; Nacre; Sawtooth behavior; Steered molecular dynamics; Molecular mechanism
Molecular dynamics simulation study of the vanillate transport channel of Opdk
Keywords: دینامیک مولکولی Steered; OpdK; Molecular dynamics; Essential dynamics; Steered molecular dynamics; Umbrella sampling; PMF
Molecular simulations predict novel collagen conformations during cross-link loading
Keywords: دینامیک مولکولی Steered; Collagen; Steered Molecular Dynamics; Enzyme mechanokinetics; Tumor microenvironment;
Structure and stability of the lamin A tail domain and HGPS mutant
Keywords: دینامیک مولکولی Steered; AA; amino acid; CD; circular dichroism; DLS; dynamic light scattering; DSC; differential scanning calorimetry; HGPS; Hutchinson-Gilford progeria syndrome; Ig; immuno-globulin; REMD; replica exchange method; SMD; steered molecular dynamics; WLC; worm-lik
Energy dissipation asymmetry in the non equilibrium folding/unfolding of the single molecule alanine decapeptide
Keywords: دینامیک مولکولی Steered; Non equilibrium processes; Crooks theorem; Steered molecular dynamics; Decaalanine; Time asymmetry;
Releasing of the chromophore from the drug delivery protein C-1027: A molecular dynamics simulations study
Keywords: دینامیک مولکولی Steered; C-1027; Apoprotein; Chromophore; Molecular dynamics; Essential dynamics; Steered molecular dynamics;
Steered molecular dynamics simulations of cobra cytotoxin interaction with zwitterionic lipid bilayer: No penetration of loop tips into membranes
Keywords: دینامیک مولکولی Steered; Cobra venom; Cardiotoxin; Steered molecular dynamics; Zwitterionic lipid; Molecular model
A steered molecular dynamics method with adaptive direction adjustments
Keywords: دینامیک مولکولی Steered; Steered molecular dynamics; Dissociation pathway; Genetic algorithm; Information entropy; Metyrapone-P450 3A4 complex;
Study on the mechanism of the BtuF periplasmic-binding protein for vitamin B12
Keywords: دینامیک مولکولی Steered; Molecular dynamics simulation; Steered molecular dynamics; Potential of mean force; Principal component analysis; BtuF;
Ca2+ dissociation from the C-terminal EF-hand pair in calmodulin: A steered molecular dynamics study
Keywords: دینامیک مولکولی Steered; Ca2+ dissociation; Calmodulin; EF-hand; Steered molecular dynamics; Conformational change
A steered molecular dynamics method with direction optimization and its applications on ligand molecule dissociation
Keywords: دینامیک مولکولی Steered; Steered molecular dynamics; Molecular dissociation; Genetic algorithm; Metyrapone-P450 3A4 complex
Elastic properties, Young's modulus determination and structural stability of the tropocollagen molecule: a computational study by steered molecular dynamics
Keywords: دینامیک مولکولی Steered; Tropocollagen molecule; Elastic properties-Young's modulus; Steered molecular dynamics; Hydrogen bond network; Structural stability;
Ribosome Builder: A software project to simulate the ribosome
Keywords: دینامیک مولکولی Steered; Ribosomal translation; RNA; Steered molecular dynamics; Macromolecular simulation; Ribosome modeling;