Active inference and the anatomy of oculomotion
Keywords: انرژی آزاد; Free energy; Saccades; Oculomotor; Brainstem; Predictive coding; Active inference;
مقالات ISI انرژی آزاد (ترجمه نشده)
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Probing the effect of membrane contents on transmembrane protein-protein interaction using solution NMR and computer simulations
Keywords: انرژی آزاد; TM; transmembrane; ErbB4tm; transmembrane domain of human ErbB4 receptor; DLPC; 1,2-dilauroyl-sn-glycero-3-phosphocholine; DMPC; 1,2-dimyristoyl-sn-glycero-3-phosphocholine; POPC; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; DPPC; 1,2-dipalmitoyl-sn-
The values of ÎfG°T(Aln) (nâ¯=â¯3-10 atoms, Tâ¯â¤â¯3000â¯K), determined using the ROCBS-QB3 values of S°T(Aln) and of the corrected values of ÎfH°T(Aln)
Keywords: انرژی آزاد; Aln; Heat of formation; Free energy; Entropy; ROCBS-QB3; Correlation dependence;
Molecular dynamics simulations of glyphosate in a DPPC lipid bilayer
Keywords: انرژی آزاد; Glyphosate; Lipid bilayer; Molecular dynamics; Free energy;
Non-invasive laminar inference with MEG: Comparison of methods and source inversion algorithms
Keywords: انرژی آزاد; MEG; Cortical laminae; Generative model; Cross validation; Free energy;
Thermodynamic studies on LiNbO3(s) and Li3NbO4(s) using Knudsen effusion quadrupole mass spectrometry and differential scanning calorimetry
Keywords: انرژی آزاد; Lithium niobates; Breeder materials; KEQMS; Vapor pressure; Free energy;
Spectrophotometric study of kinetics and associated thermodynamics for the complexation of Pr(III) with l-proline in presence of Zn(II)
Keywords: انرژی آزاد; Pr(III); 4f-4f Transition spectra; Kinetics; l-proline; Oscillator strength; Free energy;
Probing the stereospecificity of tyrosyl- and glutaminyl-tRNA synthetase with molecular dynamics
Keywords: انرژی آزاد; Protein design; Ligand binding; Free energy; Computer simulations; Genetic code;
Understanding B-DNA to A-DNA transition in the right-handed DNA helix: Perspective from a local to global transition
Keywords: انرژی آزاد; A-DNA; B-DNA; Cooperative transition; Free energy; DNA polymorphism; Sequence specificity;
A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations
Keywords: انرژی آزاد; Free energy; Spinodal decomposition; Phase transformation;
METAGUI 3: A graphical user interface for choosing the collective variables in molecular dynamics simulations
Keywords: انرژی آزاد; Molecular dynamics; GUI; Clustering; Free energy;
monteswitch : A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo
Keywords: انرژی آزاد; Free energy; Phase transition; MPI; Embedded atom model;
Reentrant phenomenon in a transverse spin-1 Ising nanoparticle with diluted magnetic sites
Keywords: انرژی آزاد; Surface shell exchange coupling; Tricritical point; Triple point; Isolated critical point; Reentrant and even double reentrant phenomena; Free energy; Quadruple hysteresis loops;
An experimental and theoretical comparative study of the entrapment and release of dexamethasone from micellar and vesicular aggregates of PAMAM-PCL dendrimers
Keywords: انرژی آزاد; Dendrimers; Aggregates; Free energy; Molecular dynamic simulation;
Surface complexation of heavy metal cations on clay edges: insights from first principles molecular dynamics simulation of Ni(II)
Keywords: انرژی آزاد; Heavy metal cation; Complexation; Edge surface; Free energy; First principles molecular dynamics;
On an energetic or dissipative isotropic hardening mechanism for thermo-mechanical models in cyclic loading
Keywords: انرژی آزاد; Thermo-mechanical; Cyclic; Free energy; Constitutive; Plasticity;
Enthalpy of formation and thermodynamic parameters of the MAX phase V2AlC
Keywords: انرژی آزاد; MAX phase; V2AlC; Enthalpy; Free energy;
Theoretical study of the interactions between the first transmembrane segment of NS2 protein and a POPC lipid bilayer
Keywords: انرژی آزاد; Transmembrane; Interaction with POPC lipid; Non structure 2; NS2; HCV; Hepatitis C virus; MD simulations; Free energy;
Influence of free energy on the attachment of Salmonella Enteritidis and Listeria monocytogenes on stainless steels AISI 304 and AISI 316
Keywords: انرژی آزاد; Stainless steel; Bacterial adhesion; Listeria monocytogenes; Salmonella Enteritidis; Free energy
Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics
Keywords: انرژی آزاد; Free energy; Molecular dynamics; Enhanced sampling; Web-based visualization;
Alteration of lipid membrane structure and dynamics by diacylglycerols with unsaturated chains
Keywords: انرژی آزاد; Umbrella model; Membrane diffusion; Free energy; Order parameter; Headgroup spacing; Condensing effect;
Discerning the catalytic mechanism of Staphylococcus aureus sortase A with QM/MM free energy calculations
Keywords: انرژی آزاد; Sortases; QM/MM; Free energy
An overview of molecular dynamics simulations of oxidized lipid systems, with a comparison of ELBA and MARTINI force fields for coarse grained lipid simulations
Keywords: انرژی آزاد; Oxidized phospholipids; Molecular dynamics; Coarse-grained; Free energy; Water permeation; Lipid mixing;
Calculation of binding affinities for linear alcohols to α-cyclodextrin by twin-system enveloping distribution sampling simulations
Keywords: انرژی آزاد; Molecular dynamics; Free energy; Cyclodextrin; Force field
Data-driven forward model inference for EEG brain imaging
Keywords: انرژی آزاد; Forward model; Inverse problem; Free energy; Principal component analysis; EEG;
Energetics of gaseous and volatile fission products in molten U-10Zr alloy: A density functional theory study
Keywords: انرژی آزاد; U-10Zr; Fission products; DFT; Free energy;
Theoretical study of benzene/thiophene based photosensitizers for dye sensitized solar cells (DSSCs)
Keywords: انرژی آزاد; Density functional theory; Benzene/thiophene; Photosensitizers; Free energy; Light harvesting efficiency; TiO2 nano cluster
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
Keywords: انرژی آزاد; Molecular dynamics; GPU; SIMD; Free energy
Microsolvation of anions by molecules forming CH··Xâ hydrogen bonds
Keywords: انرژی آزاد; M06-2X; Halides; Free energy;
Erythritol predicted to inhibit permeation of water and solutes through the conducting pore of P. falciparum aquaporin
Keywords: انرژی آزاد; Aqua(glycero)porin; Channel-transport regulation; Polyol-protein interaction; Free energy; Malarial parasite;
Magnetic properties of a single transverse Ising ferrimagnetic nanoparticle
Keywords: انرژی آزاد; 75.-c; 75.40.Mg; 75.45.+j.Ferrimagnetic nanoparticle; Effective field theory; Free energy; Specific heat; Magnetization profiles; Compensation behavior
Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes
Keywords: انرژی آزاد; Reaction path; Free energy; QM/MM; Potential of mean force; Bennett's acceptance ratio; BAR; Reweighting; QM-Non-Boltzmann Bennett; QM-NBB;
Expected energy-based restricted Boltzmann machine for classification
Keywords: انرژی آزاد; Classification; Restricted Boltzmann machine; Expected energy; Free energy;
Conformational Changes of the Clamp of the Protein Translocation ATPase SecA
Keywords: انرژی آزاد; TM, trans-membrane; PMF, potential of mean force; NIH, National Institutes of Healthprotein translocation; SecA; crystal structure; molecular dynamics simulation; free energy
Interactions between Bcl-xl and its inhibitors: Insights into ligand design from molecular dynamics simulation
Keywords: انرژی آزاد; Bcl-xl; MD simulations; Free energy; MM-GBSA; Ligand; Interfacial waterΔG, binding free energy; ΔE, change in enthalpy; ΔΔETot, change in enthalpy in presence of selected explicit water–change in enthalpy in complete implicit environment; ABNR, adopted ba
A note on the free energy of the Keller–Segel model for subcritical and supercritical cases
Keywords: انرژی آزاد; Free energy; Steady state solutions; Invariant scaling; Far-field mass; Compact support
Comparative antioxidant potency and solvent polarity effects on HAT mechanisms of tocopherols
Keywords: انرژی آزاد; Tocopherols; Antioxidant activity; Inductive effect; Solvent effect; Free energy;
Toll-like receptor 3 transmembrane domain is able to perform various homotypic interactions: An NMR structural study
Keywords: انرژی آزاد; TM; transmembrane; DPC; dodecylphosphocholine; TMD; isolated transmembrane domain; TLR; toll-like receptor; TFE; trifluoroethanol; TIR; Toll-interleukin I receptor domain; NOE; nuclear overhauser effect; NOESY; NOE spectroscopy; ECD; extracellular domain;
An interpretation of the kinetics of martensitic transformation in a Ni45Co5Mn36.5In13.5 alloy
Keywords: انرژی آزاد; Nucleation; Specific heat; Free energy; Shape memory alloy; Thermal activation
Mechanism of protein desorption from 4-mercaptoethylpyridine resins by arginine solutions
Keywords: انرژی آزاد; Adsorption; Arginine; Free energy; Molecular dynamics simulation; Multimodal chromatography; Protein
Muse: Multi-algorithm collaborative crystal structure prediction
Keywords: انرژی آزاد; Multi-algorithm collaboration; Crystal structure prediction; Ab initio; Free energy;
Interaction of arginine with Capto MMC in multimodal chromatography
Keywords: انرژی آزاد; Arginine; Free energy; Molecular dynamics simulation; Multimodal chromatography; Polyacrylamide gel electrophoresis;
NMR-based approach to measure the free energy of transmembrane helix-helix interactions
Keywords: انرژی آزاد; NMR; nuclear magnetic resonance; DPC; dodecylphosphocholine; TM; transmembrane; TMD; transmembrane domain; LPR; lipid to protein ratio; CMC; critical micelle concentration; FRET; Forster resonance energy transfer; FGFR3; fibroblast growth factor receptor
PLUMED 2: New feathers for an old bird
Keywords: انرژی آزاد; Free energy; Molecular dynamics; Enhanced sampling; Dimensional reduction
Algorithmic procedures for Bayesian MEG/EEG source reconstruction in SPM
Keywords: انرژی آزاد; MEG/EEG inverse problem; Multiple Sparse Priors; Free energy; Bayesian model selection;
On nodes and modes in resting state fMRI
Keywords: انرژی آزاد; Dynamic causal modelling; Effective connectivity; Functional connectivity; Resting state; fMRI; Proximity graph; Free energy; Criticality; Self-organisation; Lyapunov exponents; Bayesian;
Proof of a conjecture on the genus two free energy associated to the AnAn singularity
Keywords: انرژی آزاد; Frobenius manifold; GG-function; Simple singularities; Dual graph; Free energy
Design and screening of suitable ligand/diluents systems for removal of Sr2+ ion from nuclear waste: Density functional theoretical modelling
Keywords: انرژی آزاد; Strontium ion; Nuclear waste; Solvent extraction; Ligand; Free energy; Computational chemistry;
New insights on free energies and Saint-Venant's principle in viscoelasticity
Keywords: انرژی آزاد; Saint Venant principle; Viscoelasticity; Spatial decay; Free energy; Dissipation rate; State in viscoelasticity; Residual stress decay;
CO2 in the mantle: Melting and solid–solid phase boundaries
Keywords: انرژی آزاد; high pressure; first principles molecular dynamics; free energy; melting curve; triple point