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2. Molecular Dynamics Study on the Interactions of 1/2[110] Edge Dislocations with Voids and Ni3Al Precipitates in FCC Ni
3. Multiscale analysis of elastodynamics of graphene-embedded ceramic composite plates
4. Deep-learning enabled atomic insights into the phase transitions and nanodomain topology of lead-free (K,Na)NbO3 ferroelectrics
5. Structural, Functional and Molecular Dynamics Examination of a de novo cloned Otopetrin-like Proton Channel in crayfish
6. Enhanced Energy Absorption and Unusual Mechanical Behaviors of Continuously Graded Diamond-Shellular Nanostructures
7. Effect of hinokitiol in ameliorating oral cancer: in vitro and in silico evidences
8. A Computational Approach to Characterize the Protein S-Mer Tyrosine Kinase (PROS1-MERTK) Protein-Protein Interaction Dynamics
9. OLUFF: a novel set of ground and excited state force field parameters of the emitting oxyluciferin species
10. Systematic investigation of nanofluids: impact of nanoparticle charge and temperature on thermophysical properties
11. Computational Analysis of Gold–Platinum Nanowires Subjected to Uniaxial Tensile Loading
12. Study on the Microstructure and Mechanical Properties of Al–Cu–Mg Aluminum Alloy Based on Molecular Dynamics Simulation
13. Coupled Molecular Dynamics and Micromechanical Study of Interphase Effects in CNT-Reinforced Nanocomposites Considering RVE Aspect Ratio
14. Coupling stiffening effect of carbon nanotubes on modulus of nanograined metals: Mechanism and multiscale modeling
15. Catalytic function of the laccase enzyme in response to chlorpyrifos and 2,4-dichlorophenoxyacetic acid: behavior in controlled and simulated environments
16. Study on the adsorption and deformation laws of multi-components in shale oil with nanopores——insights from the molecular simulation
17. Microscopic evolution of the conformation for polyamidoxime molecular chains under various uranium adsorption conditions
18. Computational repurposing of drugs for viral diseases and current and future pandemics
19. Dependence of micro-structure regularity on the degree of molecular asymmetry in polynorbornene derivatives
20. Data-driven prediction of the mechanical behavior of nanocrystalline graphene using a deep convolutional neural network with PCA
21. Molecular Modeling Study and Proposition of Novel Diaryl Ether Derivatives as Protoporphyrinogen Oxidase Inhibitors
22. Molecular Dynamics Study on Drilling Performance and Cutting Behavior of Fe–Bi Free-Cutting Steel
23. Design and investigation of novel iridoid-based peptide conjugates for targeting EGFR and its mutants L858R and T790M/L858R/C797S: an in silico study
24. Influence of Binding Energies on Required Process Conditions in Aerosol Deposition
25. Atomistic Simulation of the Effect of Twins on the Indentation Behavior of BCC-Fe
26. Proanthocyanidin Regulates NETosis and Inhibits the Growth and Proliferation of Liver Cancer Cells – In Vivo, In Vitro and In Silico Investigation
27. Synthesis, InVitro and InSilico Evaluation of 3-(4, 5-Diphenyl-4H-1,2,4-triazol-3-yl)pyridine Derivatives As Potential Antimicrobial Agents
28. An atomic insight into effect of grain boundary on diffusion behavior of Cu/Al dissimilar materials undergoing ultrasonic welding
29. Evaluation of Compatibilizers for Improving Compatibility between Waste Vegetable Oil and Aged Asphalt
30. Molecular dynamics study on the diffusion of organosulfur compounds in porous solids
31. Structure, stability, and dynamics of inclusion complexes formed from auranofin derivatives and hydroxypropyl-β-cyclodextrin
32. Uncovering the unique characteristics of different groups of 5-HT5AR ligands with reference to their interaction with the target protein
33. Atomistic Insights into the Irradiation Resistance of Co-Free High Entropy Alloy FeMnNiCr
34. In-silico analysis of antiviral fungal inhibitors against Mpro receptor protein
35. Insights of potential trypanocidal effect of the synthetic derivative (2E)-1-(4-aminophenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one: in vitro assay, MEV analysis, quantum study, molecular docking, molecular dynamics, MPO analysis, and predictive ADMET
36. Orientation Dependent Quasi-isentropic Tensile Behaviors of Body-Centered Cubic Tungsten Through Molecular Dynamics
37. Exploring potential biomarkers and lead molecules in gastric cancer by network biology, drug repurposing and virtual screening strategies
38. Machine learning force field study of carboxylate ligands on the surface of zinc-blende CdSe quantum dots
39. Research on the transport and thermodynamic properties of Sr2+ and Cs+ in LiCl–KCl using deep potential molecular dynamics
40. Microextraction of steroidal hormones from urine samples using natural deep eutectic solvents: insights into chemical interactions using molecular dynamics simulations
41. Repurposing FDA-approved drugs for combating tigecycline resistance in Acinetobacter baumannii: in silico screening against BaeR protein
42. Molecular Modeling Studies of Similar Molecules to Selective Estrogen Receptor Degrader Elacestrant as Inhibitors of SARS-COV-2
43. Molecular Dynamics Study of Substrate Temperature and Incident Energy Influence on the Crystallization Behavior of Alumina Thin Film Deposition Process
44. Diffusion Coefficients of the Ni-Co-Fe Alloys Studied by Molecular Dynamics Simulation and CALPHAD Assessment
45. Molecular Dynamics Simulation of PAMAM Dendrimer-Drug Delivery Systems
46. Identification of potential NUDT5 inhibitors from marine bacterial natural compounds via molecular dynamics and free energy landscape analysis
47. Study on Phase Transformation in Cutting Nickel-Based Superalloy GH4169 Based on Molecular Dynamics
48. Effect of Porosity and Pore Size of a Silicon Target on the Laser Ablation Threshold
49. Construction of Machine Learning Interatomic Potentials for Metals
50. Development of Defect Structure in Shock Loaded Two-Phase Gradient Nanograined Fe95Ni05
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