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کلمات کلیدی: Molecular dynamics
موارد یافت شده: 158
1 - Dopamine interaction with DNA/RNA aptamers: Molecular dynamics simulation (چکیده)2 - Methane hydrate formation between graphene oxide nanosheets: Insights from molecular dynamics simulations (چکیده)
3 - Effect of external electric and magnetic fields on the structural properties of gold nanoclusters formed during inert-gas condensation process in different environments using molecular dynamics simulations (چکیده)
4 - β-amino alcohols as promising inhibitory candidates against the SARS-CoV-2, A theoretical design based on MD simulation and DFT insights (چکیده)
5 - Effect of Diffusion on the Ultimate Axial Load of Complex-Shaped Al-SiC Samples: A Molecular Dynamics Study (چکیده)
6 - Pharmaceutically active compounds removal from aqueous solutions by MIL-101(Cr)-NH2: A molecular dynamics study (چکیده)
7 - Effect of water and ionic liquid vapors on the structural properties of gold nanoclusters formed during inert-gas condensation process using molecular dynamics simulations (چکیده)
8 - Investigating the Mechanical Characteristics of Al203 through Density Functional Theory and Molecular Dynamics (چکیده)
9 - Assessment of water purification by IRMOF-1 based on rGO as a new nanoengineered adsorbent: Insights from adsorption mechanism (چکیده)
10 - A Comprehensive Study of Al2O3 Mechanical Behavior Using Density Functional Theory and Molecular Dynamics (چکیده)
11 - Engineering Human Pancreatic RNase 1 as an Immunotherapeutic Agent for Cancer Therapy Through Computational and Experimental Studies (چکیده)
12 - Theoretical insight into the deep eutectic solvent based on choline chloride: Malic acid and its role in the transport performance of the antibiotic ciprofloxacin from water (چکیده)
13 - Investigating the Influence of Diffusion on the Cohesive Zone Model of the SiC/Al Composite Interface (چکیده)
14 - Molecular simulation of CO2 capturing by dual functionalized phosphonium-based amino acid ionic liquids (چکیده)
15 - Investigating the binding mechanism of temporin Rb with human serum albumin, holo transferrin, and hemoglobin using spectroscopic and molecular dynamics techniques (چکیده)
16 - Molecular dynamics simulation of Pt@Au nanoalloy in various solvents: Investigation of solvation, aggregation, and possible coalescence (چکیده)
17 - Adsorption of an Azo Dye on Graphene Nanosheet: A Molecular Dynamics Simulation Study (چکیده)
18 - Diffusion and Interdiffusion Study at Al- and O-Terminated Al2O3/AlSi12 Interface Using Molecular Dynamics Simulations (چکیده)
19 - Synthesis, molecular docking and dynamics studies of pyridazino[4,5- b ]quinoxalin-1(2 H )-ones as targeting main protease of COVID-19 (چکیده)
20 - Molecular dynamics simulations of the interdiffusion at Al2O3/AlSi12 interface (چکیده)
21 - ECEL1 novel mutation in arthrogryposis type 5D: A molecular dynamic simulation study (چکیده)
22 - Effect of Vacancy Defect Content on the Interdiffusion of Cubic and Hexagonal SiC/Al Interfaces: A Molecular Dynamics Study (چکیده)
23 - New insights into the effect of mutations on affibody-Fc interaction, a molecular dynamics simulation approach (چکیده)
24 - New insights on the binding of butyl-paraben to trypsin: experimental and computational approaches (چکیده)
25 - Why does solvent treatment increase the conductivity of PEDOT : PSS? Insight from molecular dynamics simulations (چکیده)
26 - Elaboration of entropy with glass composition: A molecular dynamics study (چکیده)
27 - Molecular dynamics simulation of drug delivery across the cell membrane by applying gold nanoparticle carrier: Flutamide as hydrophobic and glutathione as hydrophilic drugs as the case studies (چکیده)
28 - Mixed membrane matrices (MMMs) based on Nafion® pristine/defected-UiO-66(Zr) MOFs: assessment of the effects of dopants on cluster morphology (چکیده)
29 - Evaluation of interaction between Ponceau 4R (P4R) and trypsin using kinetic, spectroscopic, and molecular dynamics simulation methods (چکیده)
30 - Ag, Au, Pt, and Au-Pt nanoclusters in [N1114][C1SO3] ionic liquid: A molecular dynamics study (چکیده)
31 - Removal of Carbon Dioxide by Phosphonium-Based Amino Acid Ionic Liquids: Molecular Dynamics Simulation (چکیده)
32 - Molecular simulation of adsorption and diffusion of H2 /CO2 /CO /MeOH /EtOH mixture into the zeolitic imidazolate framework ZIF-8 (چکیده)
33 - Molecular dynamic simulation of selectivity and diffusion of isopropyl alcohol /water mixture in Faujasite type zeolite membrane (چکیده)
34 - Molecular dynamics study of SO2 gas adsorption in two Y Zeolites: Effects of external fields (چکیده)
35 - Water Intake and Ion Exchange in PEDOT:Tos Films upon Cyclic Voltammetry: Experimental and Molecular Dynamics Investigation (چکیده)
36 - Investigating the effect of 1-Butyl-3-methylimidazolium bromide and 1-Butyl-3-methylimidazolium methyl sulfate ionic liquids on structure and function of Chloroproxidase by molecular dynamics simulation (چکیده)
37 - Comparing Solvents for SO2 Absorption by Molecular Dynamics Simulation (چکیده)
38 - The effect of anion on aggregation of amino acid ionic liquid: Atomistic simulation (چکیده)
39 - Modeling, Mutagenesis, and In-silico Structural Stability Assay of the Model of Superoxide Dismutase of Lactococcus Lactis Subsp. cremoris MG1363 (چکیده)
40 - Self-association process of tetracycline antibiotic in different aqueous solutions: a joint experimental study and molecular dynamics simulation (چکیده)
41 - Large scale mobility calculations in PEDOT (Poly(3,4-ethylenedioxythiophene)): Backmapping the coarse-grained MARTINI morphology (چکیده)
42 - Interaction of camel Lactoferrin derived peptides with DNA: a molecular dynamics study (چکیده)
43 - Study of camel lactoferrin derive peptide and DNA interaction using molecular dynamic simulation (چکیده)
44 - Investigation of thermal-vulnerability of thanatin: an in silico study (چکیده)
45 - The investigation of the G-quadruplex aptamer selectivity to Pb2+ion: a joint molecular dynamics simulation and density functional theory study (چکیده)
46 - Use of Molecular Dynamic Tools in Engineering of Onconase Enzyme to Increase Cellular Uptake and Evade RI (چکیده)
47 - Theoretical design and experimental study of new aptamers with the improved target-affinity: New insights into the Pb2+-specific aptamers as a case study (چکیده)
48 - Parametric Molecular Dynamics Study of dsDNA Stretching (چکیده)
49 - Catalyst-free green synthesis of tetrahydro-benzo[b]pyrans in magnetized water: experimental aspects and molecular dynamics simulation (چکیده)
50 - Mechanical behavior of double-stranded DNA at atomistic scale (چکیده)
51 - Computational microscopy study of the granular structure and pH dependence of PEDOT:PSS (چکیده)
52 - Analysis of ECTFE/diluent miscibility using molecular dynamics simulation (چکیده)
53 - Quantum Mechanical and Molecular Dynamics Simulations of Dual-Amino-Acid Ionic Liquids for CO2 Capture (چکیده)
54 - Adsorption of Bovine serum albumin at PVDF surface: A Molecular Dynamics Simulations (چکیده)
55 - Prediction of chlortetracycline adsorption on the Fe3O4 nanoparticle using molecular dynamics simulation (چکیده)
56 - The Importance of Recognizing Binding Sites and Introducing Methods for Identification of them (چکیده)
57 - A joint MD/QM study on the possibility of alkaloids detection by cucurbiturils and graphene oxide-cucurbituril composites (چکیده)
58 - What is the effect of polar and nonpolar side chain group on bulk and electrical double layer properties of amino acid ionic liquids? (چکیده)
59 - Structural analysis of an amino acid ionic liquid: Bulk and electrical double layer (چکیده)
60 - The effect of functionalizing graphene nanosheets on adsorption of Hydroxynaphtol Blue dye, A molecular dynamics simulation (چکیده)
61 - Interactions between water and dye atoms in the adsorption process of Acid Red-88 on graphene nanosheet: A molecular dynamics simulation (چکیده)
62 - Effect of alkyl chain length on aggregation behavior of amino acid ionic liquid surfactant by molecular dynamics simulation (چکیده)
63 - Molecular dynamics as a tool to study effect of Na+ cations on diffusion of SO2 in Y zeolite (چکیده)
64 - Morphology and ion diffusion in PEDOT:Tos. A coarse grained molecular dynamics simulation (چکیده)
65 - CO2 gas adsorption into graphene oxide framework: Effect of electric and magnetic field (چکیده)
66 - Soybean oil-based nanoemulsion systems in absence and presence of curcumin: Molecular dynamics simulation approach (چکیده)
67 - Data for exploring the effect of parameters on decomposition of gas hydrate structure I (چکیده)
68 - A joint QM/MD study on α-, β- and γ-cyclodextrins in selective complexation with cathinone (چکیده)
69 - Exploring the effect of important parameters on decomposition of gas hydrate structure I: A molecular dynamics simulation study (چکیده)
70 - Magnetic field effect on the structural properties of a peptide model: Molecular dynamics simulation study (چکیده)
71 - Mechanical Characteristics and Failure Mechanism of Nano-Single Crystal Aluminum Based on Molecular Dynamics Simulations: Strain Rate and Temperature Effects (چکیده)
72 - Comparing graphene and graphene oxide nanosheets in dye adsorption: Molecular dynamics simulation study (چکیده)
73 - Adsorption of ACID-RED 88 on graphene nanosheet: A molecular dynamics simulation (چکیده)
74 - Does electric or magnetic field affect reverse osmosis desalination? (چکیده)
75 - A thermostable alkaliphilic protein-disulfide isomerase from Bacillussubtilis DR8806: cloning, expression, biochemical characterizationand molecular dynamics simulation (چکیده)
76 - Water Dynamics and Proton‐Transport Mechanisms of Nafion 117/Phosphotungstic Acid Composite Membrane: A Molecular Dynamics Study (چکیده)
77 - Effect of Magnetized Ethanol on the Shape Evolution of Zinc Oxide from Nanoparticles to Microrods: Experimental and Molecular Dynamic Simulation Study (چکیده)
78 - Molecular Dynamics Simulation of Keggin HPA Doped Nafion® 117 as Polymer Electrolyte Membrane (چکیده)
79 - Destabilization of glucose oxidase by increasing concentration of ionic liquid: Insight from molecular dynamics simulation (چکیده)
80 - The variation of surface free energy of Al during superhydrophobicity processing (چکیده)
81 - A new method for preparing mono-dispersed nanoparticles using magnetized water (چکیده)
82 - The role of hydrogen bond interaction on molecular orientation of alkanolamines through temperature and pressure variation: A mixed molecular dynamics and quantum mechanics study (چکیده)
83 - What is the effect of carbon nanotube shape on desalination process? A simulation approach (چکیده)
84 - Studies of Interaction between Propranolol and Human Serum Albumin in the Presence of DMMP by Molecular Spectroscopy and Molecular Dynamics Simulation (چکیده)
85 - Monovalent cation effects on conformation of glucose oxidase enzyme (چکیده)
86 - The effects of removal of manganese ions on the structure of the enzyme chloroperoxidase (چکیده)
87 - Investigation of structural stability and enzymatic activity of glucose oxidase and its subunits (چکیده)
88 - Glycerol revisited molecular dynamic simulations of structural, dynamical, and thermodynamic properties (چکیده)
89 - Molecular dynamics simulation study: The decryption of bi and tri aromatics behavior with NaX zeolite (چکیده)
90 - Structural and transport properties and solubility parameter of graphene / glycerol nanofluids: A molecular dynamics simulation study (چکیده)
91 - The effect of various quantum mechanically derived partial atomic charges on the bulk properties of chloride-based ionic liquids (چکیده)
92 - Transport, thermodynamic, and structural properties of rare earth zirconia-based electrolytes by molecular dynamics simulation (چکیده)
93 - Mechanical characteristics of CNT-reinforced metallic glass nanocomposites by molecular dynamics simulations (چکیده)
94 - Molecular dynamics simulation of doxorubicin adsorption on a bundle of functionalized CNT (چکیده)
95 - Influence of taxifolin on the human serum albumin–propranolol interaction: multiple spectroscopic, chemometrics investigations and molecular dynamics simulation (چکیده)
96 - Comparative study of structurally similar flavonoids quercetin and taxifolin effects on the therapeutic behavior of alprazolam (چکیده)
97 - Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(III) cation: experimental aspects and molecular dynamics simulation (چکیده)
98 - Investigation of graphene oxide nanosheets dispersion in water based on solubility parameters: a molecular dynamics simulation study (چکیده)
99 - Structural and Dynamic Investigation of [EMIM]+[PF6]-Electrolyte: An Atomistic Simulation (چکیده)
100 - Molecular Dynamic Study of [EMIM]+[PF6]- Ionic Liquid near a Monolayer Graphene Surface (چکیده)
101 - Thermal conductivity and heat transport properties of nitrogen-doped graphene (چکیده)
102 - Structural View of Hydrophobic Ionic Liquid on Graphene: Comparing Static and Ab Initio Computer Simulations (چکیده)
103 - Solubility Parameter of Graphene: A MD Simulation Study (چکیده)
104 - Why is the electroanalytical performance of carbon paste electrodes involving ionic liquid binder higher than paraffinic binders? a simulation investigation (چکیده)
105 - DFT investigation and molecular dynamic simulation on the selectivecomplexation of cis-cyclic nanopeptides with alkaline earth metalions (چکیده)
106 - Structural and Thermodynamic Properties of Graphene Oxide Nanosheets: A Molecular Dynamics Simulation Study (چکیده)
107 - Biophysical probing of the binding properties of a Cu(II) complex with G‐quadruplex DNA: an experimental and computational study (چکیده)
108 - A Combined Molecular Dynamic and Quantum Mechanic Study of the Solvent and Guest Molecule Effect on the Stability and Length of Heterocyclic Peptide Nanotube (چکیده)
109 - Molecular Dynamics Simulation of Carbon Molecular Sieve Preparation for Air Separation (چکیده)
110 - Adsorption of Doxorubicin Anti-Cancer Drug on the Functionalized Carbon Nano Tube A Molecular Dynamics Simulation (چکیده)
111 - Molecular Dynamics Simulations of ChlortetracyclineAntibioticAdsorption fromWater usingIronOxide Nanoparticle (چکیده)
112 - Investigation of Graphene Oxide Nanosheets Dispersion in Water Using Molecular Dynamics Simulation (چکیده)
113 - Thermal conductivity and heat transport properties of graphene nanoribbons (چکیده)
114 - Conformational switch of insulin-binding aptamer into G-quadruplex induced by K+ and Na+: an experimental and theoretical approach (چکیده)
115 - Investigating the interactions of the enantiomers of phenylglycine with nanopores of ZSM-5 zeolite (چکیده)
116 - Nd2-xGdxZr2O7 electrolytes: Thermal expansion and effect of temperature and dopant concentration on ionic conductivity of oxygen (چکیده)
117 - Molecular dynamics study of DNA oligomers under angled pulling (چکیده)
118 - Molecular Dynamics Study of Complex Dopant Electrolyte Nd2–xHoxZr2O7: Structure, Conductivity, and Thermal Expansion (چکیده)
119 - Investigating the Ibuprofen Chiral Forms Interactions with Single Wall Carbon Nanotube (چکیده)
120 - Asphaltene Dispersion via Atomistic Simulation in Benzene (چکیده)
121 - Magnetic effects on the solvent properties investigated by molecular dynamics simulation (چکیده)
122 - Prefoldin 1: A New Bio-Nanorobots Component (چکیده)
123 - A Mimetic AmorphousActive CarbonModel Using Molecular Dynamics Simulation (چکیده)
124 - A Mimetic AmorphousActive CarbonModel Using Molecular Dynamics Simulation (چکیده)
125 - Mechanical Unfolding of Titin I27 Domain: Nanoscale Simulation of Mechanical Properties Based on Virial Theorem via Steered Molecular Dynamics Technique (چکیده)
126 - Molecular Dynamics Simulation of Water in Single Wall Carbon Nanotube (چکیده)
127 - Theoretical Study of the Transport Phenomena of Ibuprofen Chiral Molecules Inside Nanopores of Lysozyme Protein Crystal (چکیده)
128 - Transport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube (چکیده)
129 - Glycine Amino Acid Transport inside the Nanopores of Lysozyme Protein Crystal (چکیده)
130 - Molecular Dynamics Simulation of Water and Ions in Nanopores of Lysozyme Protein Crystal (چکیده)
131 - Studies of structural, dynamical, and interfacial properties of 1-alkyl-3-methylimidazolium iodide ionic liquids by molecular dynamics simulation (چکیده)
132 - Molecular dynamic simulation of bulk and surface structure of the ionic liquids 1-alkyl-3-methylimidazolium iodides (چکیده)
133 - Molecular dynamics simulation studies of some new aspects of structural and dynamical properties of n-butyl formate at varying temperature (چکیده)
134 - The extent of molecular orientation at liquid/vapor interface of pyridine and its alkyl derivatives by molecular dynamics simulation (چکیده)
135 - Temperature-Dependent Density and Viscosity of the Ionic Liquids 1-Alkyl-3-methylimidazolium Iodides: Experiment and Molecular Dynamics Simulation (چکیده)
136 - Study of engineered Taka Alpha Amylase by means of molecular (چکیده)
137 - TEMPERATURE EFFECTS ON SPINACH PLASTOCYANIN:MOLECULAR DYNAMICS SIMULATION STUDY (چکیده)
138 - THEORETICAL STUDY ON BEHAVIOR OF WATER MOLECULES AROUND SPINACH PLASTOCYANIN (چکیده)
139 - THE EFFECTS OF SODIUM DODECYL SULFATE ON BOVINE CARBONIC ANHYDRASE STABILITy : MOLECULAR DYNAMICS SIMULATION STUDY (چکیده)
140 - Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation (چکیده)
141 - Coupling molecular dynamics and docking simulations to identification ligand binding sites (چکیده)
142 - Computation of some thermodynamic properties of nitrogen using a new intermolecular potential from (چکیده)
143 - Prediction of residues on bovine carbonic anhydrase as ding sites in reacting with sodium dodecyl sulfate based on molecular dynamics and docking simulations (چکیده)
144 - Computation of some thermodynamic properties of helium–neon and helium–krypton fluid mixtures using molecular dynamics simulation (چکیده)
145 - Computation of Some Thermodynamic Properties of Krypton-Xenon and Krypton-Neon Mixtures (چکیده)
146 - Computation of some thermodynamic properties of He-Kr mixture using molecular dynamics simulation (چکیده)
147 - Computation of some thermodynamic properties of nitrogen using a new (چکیده)
148 - Molecular dynamic simulations of some thermodynamic properties of mixtures of argon with neon, krypton, and xenon using two-body and three-body interaction potentials (چکیده)
149 - A molecular dynamics study on the role of attractive and repulsive forces in internal energy, internal pressure and structure of dense fluids, (چکیده)
150 - An Accurate Expression for Radial Distribution Function of the Lennard-Jones (چکیده)
151 - Finite element modeling of single-walled carbon nanotubes (چکیده)
152 - Computer Simulation of Buckling Behavior of SiC Nanotubes via Molecular Dynamics Theory (چکیده)
153 - Nickel nanowires under uniaxial loads: A molecular dynamics simulation study (چکیده)
154 - Nanoscale simulations of Bauschinger effects on a nickel nanowire (چکیده)
155 - Molecular Dynamics Simulation of Double-walled Carbon nanotube Vibrations: comparison with continuum elastic therories (چکیده)
156 - Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study (چکیده)
157 - A molecular dynamics study on the role of attractive and (چکیده)
158 - Molecular Dynamics Simulations of Bauschinger Effects on a Defect- Free Single Crystal Nickel (چکیده)
