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Computational study of nanoscale mechanical properties of Fe–Cr–Ni alloyMolecular Simulation7 dayssaveRefWorksSFX Info
The influence of Pb content on the interfacial free energy of solid Sn in eutectic Pb–Sn liquid mixtures using molecular dynamics simulationsMolecular Simulation7 dayssaveRefWorksSFX Info
Potential detection of C2N2 gas by the pure, Al, and Cu-doped graphynes: a DFT studyMolecular Simulation7 dayssaveRefWorksSFX Info
D–π–A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysisMolecular Simulation7 dayssaveRefWorksSFX Info
Dissipative particle dynamics simulation on phase behaviour of reduction-responsive polyprodrug amphiphileMolecular Simulation7 dayssaveRefWorksSFX Info
Insight into the structural, thermal and ion transport properties of solid and liquid Mg3N2: a model potential and NPT molecular dynamics simulationMolecular Simulation7 dayssaveRefWorksSFX Info
Rationalising the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalizationMolecular Simulation7 dayssaveRefWorksSFX Info
High directional water transport graphene oxide biphilic stackMolecular Simulation7 dayssaveRefWorksSFX Info
Binding affinity analysis of quinolone and dione inhibitors with Mtb-DNA gyrase emphasising the crystal water molecular transfer energy to the protein–ligand associationMolecular Simulation7 dayssaveRefWorksSFX Info
Melting behavior of Ir-Ag-Au nanoalloys: a molecular dynamic studyMolecular Simulation7 dayssaveRefWorksSFX Info
Thermodynamic calculations using reverse Monte Carlo: convergence aspects, sources of error and guidelines for improving accuracyMolecular Simulation7 dayssaveRefWorksSFX Info
Interfacial thermal resistance in polymer composites: a molecular dynamic perspectiveMolecular Simulation7 dayssaveRefWorksSFX Info
Counterion distribution around a polyelectrolyte confined in a metal–organic frameworkMolecular Simulation7 dayssaveRefWorksSFX Info
Theoretical study on aggregation-induced emission of new multi-layer 3D chiral moleculesMolecular Simulation7 dayssaveRefWorksSFX Info
Homogeneous nucleation in supercooled liquid water. Determination of ice germ size and activation energy barrier in Molecular Dynamics simulationsMolecular Simulation7 dayssaveRefWorksSFX Info
Quantum chemistry study in metallophilic interactions on complexes based in Au(I)-Pb(II) and Au(I)-Bi(III)Molecular Simulation7 dayssaveRefWorksSFX Info
Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation and Pharmacokinetic modelling of Cyclooxygenase-2 (COX-2) inhibitor for the clinical treatment of Colorectal CancerMolecular Simulation7 dayssaveRefWorksSFX Info
Structure-based virtual screening, ADMET profiling, and molecular dynamics simulation studies on HIV-1 protease for identification of active phytocompounds as potential anti-HIV agentsMolecular Simulation7 dayssaveRefWorksSFX Info
Nucleation and relaxation processes in weak solutions: molecular dynamics simulationMolecular Simulation7 dayssaveRefWorksSFX Info
Molecular dynamics simulations of friction behaviours on nano-textured silicon surfacesMolecular Simulation7 dayssaveRefWorksSFX Info
Free energy calculations in associative polymers using molecular dynamicsMolecular Simulation7 dayssaveRefWorksSFX Info
Mechanical properties of boron nitride nano-sheet reinforced aluminium nanocomposite: a molecular dynamics studyMolecular Simulation7 dayssaveRefWorksSFX Info
Ginger (Zingiber officinale) components as alternative for inhibition of the human dopamine receptor D2: a computational approachMolecular Simulation7 dayssaveRefWorksSFX Info
Experimental and density functional theory study on structure, vibrational and molecular characteristics of 2-chloro-5-methylpyrimidine and 2,4-dichloro-5-methylpyrimidineMolecular Simulation7 dayssaveRefWorksSFX Info
Examination of critical grain size of isotropic nanocrystalline iron through molecular dynamics analysisMolecular Simulation7 dayssaveRefWorksSFX Info
Molecular dynamics simulation for plastic deformation mechanisms of single crystal diamond during nanoindentationMolecular Simulation7 dayssaveRefWorksSFX Info
Novel allosteric inhibitor to target drug resistance in EGFR mutant: molecular modelling and free energy approachMolecular Simulation7 dayssaveRefWorksSFX Info
Molecular dynamics simulation of nano-crack formation in asphalt binder with different SARA fractionsMolecular Simulation7 dayssaveRefWorksSFX Info
The calibration for many-body dissipative particle dynamics by using back-propagation neural networksMolecular Simulation7 dayssaveRefWorksSFX Info
Effects of the G48M mutant on the dynamics properties and binding mechanism of PR with SQV and ATVMolecular Simulation7 dayssaveRefWorksSFX Info
Atomistic understanding of the anisotropic tensile response and zero-stiffness of carbon honeycomb nanostructureMolecular Simulation7 dayssaveRefWorksSFX Info
Modelling natural dye molecules lawsone and purpurin in different solvents for DSSC applications: a DFT and TD-DFT studyMolecular Simulation7 dayssaveRefWorksSFX Info
Differences in the local anaesthesia effect by lidocaine and bupivacaine based on free energy analysisMolecular Simulation7 dayssaveRefWorksSFX Info
Molecular dynamics simulation of carbon nanotubes diffusion in waterMolecular Simulation7 dayssaveRefWorksSFX Info
Atomistic approach to analyse transportation of water nanodroplet through a vibrating nanochannel: scope in bio-NEMS applicationsMolecular Simulation7 dayssaveRefWorksSFX Info
Study of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigationMolecular Simulation7 dayssaveRefWorksSFX Info
Effects of hydroxylation on the acidic and basic strengths of anatase TiO2 surfacesMolecular Simulation7 dayssaveRefWorksSFX Info
Transformation mechanism of carbamic acid elimination and hydrolysis reaction in microbial self-healing concreteMolecular Simulation7 dayssaveRefWorksSFX Info
Thermodynamic properties of phagrapheneMolecular Simulation7 dayssaveRefWorksSFX Info
Structural based investigation of novel pyrazole-thiazole Hybrids as dual CDK-1 and CDK-2 inhibitors for cancer chemotherapyMolecular Simulation7 dayssaveRefWorksSFX Info
Investigating convective heat transfer coefficient of nanofluid Couette flow in a nanochannel by molecular dynamics simulationMolecular Simulation7 dayssaveRefWorksSFX Info
A molecular dynamics study of mechanical properties of bioinspired functionally graded Cu-Ni alloyMolecular Simulation7 dayssaveRefWorksSFX Info
Designed complexes based on betanidin and L0 Dyes for DSSCs: thermodynamic and optoelectronic properties from DFT studyMolecular Simulation7 dayssaveRefWorksSFX Info
Repurposing of approved drugs and nutraceuticals to identify potential inhibitors of SARS-COV-2’s entry into human host cells: a structural analysis using induced-fit docking, MMGBSA and molecular dynamics simulation approachMolecular Simulation56 dayssaveRefWorksSFX Info
Effect of oxygen-containing functional groups of layered graphene oxide membrane on the removal of amoxicillin: a molecular dynamics studyMolecular Simulation117 dayssaveRefWorksSFX Info
A synergistic multitargeted of BET and HDAC: an intra-molecular mechanism of communication in treatment of Waldenström macroglobulinemiaMolecular Simulation117 dayssaveRefWorksSFX Info
Removal and transformation mechanisms of nitrogen and sulfur in petcoke supercritical water gasification via ReaxFF simulationMolecular Simulation117 dayssaveRefWorksSFX Info
Effect of nanostructure on explosive boiling of thin liquid water film on a hot copper surface: a molecular dynamics studyMolecular Simulation117 dayssaveRefWorksSFX Info
Effects of orientation and twin boundary spacing on the mechanical behaviour ofγ-TiAl alloyMolecular Simulation117 dayssaveRefWorksSFX Info
First-principles characterisation and comparison of clean, hydrated, and defectα-Al2O3 and α-Fe2O3 (110) surfacesMolecular Simulation117 dayssaveRefWorksSFX Info
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