Keywords: درشت دانه; Multiscale simulations; Drug-membrane systems; Potential of mean force; Enhanced sampling; DMPC; 1,2-dimyristoyl-sn-glycero-3-phosphocholine; DOPC; 1,2-dioleoyl-sn-glycero-3-phosphocholine; POPC; 1-palmitoyl-2-oleoylphosphatidylcholine; MD; molecular dyna
مقالات ISI درشت دانه (ترجمه نشده)
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Keywords: درشت دانه; POPC; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; TO; triolein; POPE; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine; CHOL; cholesterol; CO; cholesteryl oleate; DOG; dioleoyl glycerol; MD; molecular dynamics; LD; lipid droplet; Cav1; truncate
Keywords: درشت دانه; Phase separation; Chemical reaction; Coarse-grained; Correlation function;
Keywords: درشت دانه; BCC; body-centered cubic; CG; coarse-grained; CTB; coherent twin boundary; DDZ; defect denuded zone; dpa; displacements-per-atom; ECAP; equal channel angular pressing; FCC; face-centered cubic; GB; grain boundary; HCP; hexagonal close-packed; HRTEM; high-
Keywords: درشت دانه; Coarse-grained; Uniaxial tension; Multi-layer graphene; Mechanical properties;
Keywords: درشت دانه; ADR; Adriamycin; BD; Brownian dynamics; CG; Coarse-grained; CMC; Critical micelle concentration; CUDA; Compute unified device architecture; DDFT; Dynamic density functional theory; DFT; Density functional theory; DLS; Dynamic light scattering; DMFT; Dynam
Keywords: درشت دانه; 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: درشت دانه; MD; molecular dynamics; CG; coarse-grained; NMR; nuclear magnetic resonance; ESR; electron spin resonance; EM; electron microscopy; POPC; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; POPG; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol; POPE; 1-pa
Keywords: درشت دانه; Glycolipids; Membranes; Molecular dynamics; Coarse-grained;
Keywords: درشت دانه; Methane clathrate; Molecular dynamics; Libration; Atomistic; Coarse-grained;
Keywords: درشت دانه; 5-FU; 5-fluorouracil; AuNPs; gold nanoparticles; BSA; bovine serum albumin; CD; cyclodextrin; CG; coarse-grained; CNP; carbon-based nanoparticle; CNT; carbon nanotube; CPe; inverse-phosphatidylcholine; CPNT; cyclic peptide based nanotube; CPP; cell penetr
Keywords: درشت دانه; Coarse-grained; Molecular dynamics; Carbon nanotubes; Water diffusion; Contrast agent;
Keywords: درشت دانه; AA; all-atom; AD; Alzheimer's disease; AFM; atomic force microscopy; BK channels; big potassium channels or large conductance, Ca2+- and voltage-gated K+ channels; CCM; cholesterol consensus motif; CG; coarse-grained; CRAC; cholesterol recognition/interac
Keywords: درشت دانه; Thermomechanical; Coarse-grained; Microfilaments; Actin; Soft matter;
Keywords: درشت دانه; Morse potential; Inverse problems; Coarse-grained; Blood plasma fluid;
Keywords: درشت دانه; MD; molecular dynamics; CG; coarse-grained; DPD; dissipative particle dynamics; DAPC; diarachidonyl-PC; DMPC; dimyristoyl-PC; DOPC; dioleoyl-PC; DPPC; dipalmitoyl-PC; POPC; palmitoyl-oleoyl-PC; PSM; palmitoyl-sphingomyelin; PMF; potential of mean force; L
Keywords: درشت دانه; Molecular dynamics; Coarse-grained; Ascorbyl Tetraisopalmitate; Hair follicle; Stratum corneum; Percutaneous absorption; Human skin
Interaction of PCL based self-assembled nano-polymeric micelles with model lipid bilayers using coarse-grained molecular dynamics simulations
Keywords: درشت دانه; PCL; Coarse-grained; Self-assembly; Bilayer; Morphology;
Interaction of monomeric Ebola VP40 protein with a plasma membrane: A coarse-grained molecular dynamics (CGMD) simulation study
Keywords: درشت دانه; VP40; Ebola; PIP2; Coarse-grained; Plasma membrane; Molecular dynamics;
Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective
Keywords: درشت دانه; Multistate iterative Boltzmann inversion; Coarse-grained; Ceramide; Self-assembly; Skin;
pH dependent membrane binding of the Solanum tuberosum plant specific insert: An in silico study
Keywords: درشت دانه; *; Denoting the protonated form of an amino acid (applies only to D, E & H); AA; All-atom; AP; Aspartic protease; BB; Backbone; CG; Coarse-grained; COM; Center-of-mass; CpHREMD; Constant pH replica exchange molecular dynamics; dt; Time step; ELNEDYN; Elas
Exploiting coarse-grained reused-based opportunities in Big Data multi-query optimization
Keywords: درشت دانه; Big Data; Multi-Query optimization; Coarse-grained; Sharing opportunity; Reused-based;
SimGen: A General Simulation Method for Large Systems
Keywords: درشت دانه; CG; coarse-grained; TM; transmembrane; coarse-grained molecular modelling; macromolecular simulation; constraint satisfaction;
Modeling global changes induced by local perturbations to the HIV-1 capsid
Keywords: درشت دانه; Network model; Normal mode analysis; Cyclophilin A; Coarse-grained; Structural dynamics;
pH-Induced interfacial properties of Chaplin E from Streptomyces coelicolor
Keywords: درشت دانه; Chp E; Chaplin E; S. coelicolor; Streptomyces coelicolor; MD; molecular dynamics simulations; CD; circular dichroism; TEM; transmission electron microscopy; ACN; acetonitrile; COM; centres-of-mass; BAM; Brewster angle microscopy; CG; coarse-grained; Press
Fluctuation matching approach for elastic network model and structure-based model of biomacromolecules
Keywords: درشت دانه; Multiscale model; Coarse-grained; Fluctuation matching; Relative entropy; Structure-based model; Elastic network model;
raaSAFT: A framework enabling coarse-grained molecular dynamics simulations based on the SAFT-γ Mie force field
Keywords: درشت دانه; Molecular dynamics; GPU; HOOMD-blue; Coarse-grained; SAFT-γ Mie;
Multiscale coarse-grained modelling of chromatin components: DNA and the nucleosome
Keywords: درشت دانه; CG; coarse-grained; CoHex3Â +; Â Co(hexammine)3Â +; Â DH; Debye-Hückel; HO; histone octamer; IBI; iterative Boltzmann inversion; MC; Monte Carlo; IMC; inverse Monte Carlo; MD; molecular dynamics; NCP; nucleosome core particle; oxDNA; “Oxford” CG mo
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: درشت دانه; Oxidized phospholipids; Molecular dynamics; Coarse-grained; Free energy; Water permeation; Lipid mixing;
ReviewIn silico pharmacology: Drug membrane partitioning and crossing
Keywords: درشت دانه; ABC; ATP-binding cassette; ADME; absorption, distribution, metabolism and excretion; AMP; antimicrobial peptide; CG; coarse-grained; COX; cyclooxygenase; CYP; cytochrome P450; DLiPC; dilinoeyl-phosphatidylcholine; DOPC; 1,2-dioleoyl-sn-glycero-3-phosphoch
All-atom molecular dynamics simulations of lung surfactant protein B: Structural features of SP-B promote lipid reorganization
Keywords: درشت دانه; SP-B; surfactant protein B; LS; lung surfactant; PC; phosphocholine; DPPC; 1,2-dipalmitoyl-sn-glycero-3-phosphocholine; PG; phosphatidylglycerol; POPC; 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; AA; all-atom; CG; coarse-grained; MD; molecular dynam
Interaction of menthol with mixed-lipid bilayer of stratum corneum: A coarse-grained simulation study
Keywords: درشت دانه; Menthol; Penetration enhancer; Mixed-lipid bilayer; Molecular dynamics simulation; Coarse-grained
Recent advances in QM/MM free energy calculations using reference potentials
Keywords: درشت دانه; ABF; adaptive biasing force; CG; coarse-grained; EVB; empirical valence bond; FEP; free energy perturbation; LRA; linear response approximation; MD; molecular dynamics; PD; paradynamics; PMF; potential of mean force; QM/MM; quantum mechanics/molecular mec
Molecular dynamics methods to predict peptide locations in membranes: LAH4 as a stringent test case
Keywords: درشت دانه; PMF; potential of mean force; AA; all-atom; CG; coarse-grained; MD; molecular dynamics; CPP; cell-penetrating peptide; FF; force-field; ATR-FTIR; attenuated total reflection Fourier-transform IR; OCD; oriented circular dichroism; TM; transmembrane; LAH4-c
Molecular dynamics simulations of negatively charged DPPC/DPPI lipid bilayers at two levels of resolution
Keywords: درشت دانه; CG; coarse-grained; DMPC; dimyristoylphosphatidylcholine; DMPG; dimyristoylphosphatidylglycerol; DPPC; dipalmitoylphosphatidylcholine; DPPI; dipalmitoylphosphatidylinositol 4,5-bisphosphate; PI(4,5)P2; phosphatidylinositol 4,5-bisphosphate; PIP; phosphoin
Geological controls on the occurrence of gas hydrate from core, downhole log, and seismic data in the Shenhu area, South China Sea
Keywords: درشت دانه; Gas hydrate; Coarse-grained; Thermogenic; Geologic controls; South China Sea;
Dissipative particle dynamics investigation of microencapsulated thermal energy storage phase change materials
Keywords: درشت دانه; Microencapsulated phase change materials; Dissipative particle dynamics; n-eicosane; Coarse-grained; Interaction parameters
Multi-scale models for cross-linked sulfonated poly (1, 3-cyclohexadiene) polymer
Keywords: درشت دانه; Poly (1, 3-cyclohexadiene); Coarse-grained; Molecular dynamics;
Exploring the conformational dynamics and membrane interactions of PorB from C. glutamicum: A multi-scale molecular dynamics simulation study
Keywords: درشت دانه; Outer membrane protein; Porin; Molecular dynamics; Coarse-grained; Multiscale; C. glutamicum;
Inhibition of peptide aggregation by lipids: Insights from coarse-grained molecular simulations
Keywords: درشت دانه; Peptide; Aggregation; Amyloid; Molecular dynamics; Simulation; Lipids; Apolipoprotein; Coarse-grained
Deformation inhomogeneity in large-grained AA5754 sheets
Keywords: درشت دانه; Strain concentration; AA5754; Coarse-grained; Digital image correlation
Multiscale simulation of microbe structure and dynamics
Keywords: درشت دانه; Microbial systems; Multiscale modeling; Deductive multiscale analysis; Order parameters; Langevin dynamics; AFM; atomic force microscopy; CCMV; cowpea chlorotic mosaic virus; STMV; satellite tobacco mosaic virus; HPV; human papillomavirus; RMSD; root mean
Relation between mantle shear zone deformation and metasomatism in spinel peridotite xenoliths of Jeju Island (South Korea): Evidence from olivine CPO and trace elements
Keywords: درشت دانه; Coarse-grained; Porphyroclastic; Mylonitic peridotites; CPO; Metasomatism; Deformation; Jeju Island (South Korea); Mantle shear zone
Amyloid Aggregation on Lipid Bilayers and Its Impact on Membrane Permeability
Keywords: درشت دانه; LJ, Lennard-Jonesprotein aggregation; Alzheimer's disease; diabetes type II; membrane leakage; coarse-grained; molecular dynamics
Multi-scale modeling of HIV-1 proteins
Keywords: درشت دانه; MD simulations; Bioinformatics; QM/MM; Coarse-grained; DFT;
Effects of confinement and crowding on folding of model proteins
Keywords: درشت دانه; Coarse-grained; Go-like model; Crowding; Confinement; Dynamics; Protein; Crambin;
Incorporation of chemical reactions into UV photochemical ablation of coarse-grained material
Keywords: درشت دانه; Laser ablation; Simulations; Coarse-grained; Photochemistry;
Developing coarse-grained force fields for cis-poly(1,4-butadiene) from the atomistic simulation
Keywords: درشت دانه; Atomistic simulation; Coarse-grained; Poly(1,4-butadiene);
Dynamical distance: coarse grains, pattern recognition, and network analysis
Keywords: درشت دانه; Stochastic matrix; Networks analysis; Coarse-grained; Pattern recognition;