68 results on '"Molecular simulations"'
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2. On the potential activity of hyaluronic acid as an antimicrobial agent: experimental and computational validations
3. Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors
4. Thermal properties of ASR products
5. A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations
6. Substituted isatin-thiosemicarbazones containing d-galactose moiety: Synthesis, antimicrobial inhibition assay and molecular simulation study
7. Room temperature in-situ preparation of hydrazine-linked covalent organic frameworks coated capillaries for separation and determination of polycyclic aromatic hydrocarbons
8. Correlation of adsorbent cavity structure with adsorption behavior and interaction of long-chain α-olefin/paraffin on microporous adsorbents
9. Adsorption of the hydrophobic organic pollutant hexachlorobenzene to phyllosilicate minerals
10. Influence of diamine moieties on the gas permeation performances of polyimide: perspectives from experiment and simulation
11. Elongational viscosity of poly(propylene carbonate) melts: tube-based modelling and primitive chain network simulations
12. Selective adsorption of liquid long-chain α-olefin/paraffin on Mg-MOF-74: Adsorption behavior and interaction mechanism
13. Molecular Modeling to Predict the Optimal Mineralogy of Smectites as Binders of Aflatoxin
14. Calculation of interfacial free energy for binary hard sphere mixtures
15. Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors
16. Machine learning for molecular simulations of crystal nucleation and growth
17. Quantum algorithms for simulation of quantum chemistry problems by quantum computers: an appraisal
18. Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations
19. Insights into Nanomechanical Behavior and Molecular Mechanisms in Bombyx Mori Silk Fibroin in Saline Environment Using Molecular Dynamics Analysis
20. Structural aspects of rod opsin and their implication in genetic diseases
21. Current Progress in Understanding the Structure and Function of Sweet Taste Receptor
22. Molecular modeling of electrolyte and polysulfide ions for lithium-sulfur batteries
23. Probing the protein corona around charged macromolecules: interpretation of isothermal titration calorimetry by binding models and computer simulations
24. How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium sulfophenylphosphonate: a problem solved by experimental and calculation methods
25. Molecular Mechanisms and Structural Basis of Retigabine Analogues in Regulating KCNQ2 Channel
26. Elucidating doxycycline loading and release performance of imprinted hydrogels with different cross-linker concentrations: a computational and experimental study
27. Multi-chain slip-spring simulations for polyisoprene melts
28. Molecular simulations of gas transport in hydrogenated nitrile butadiene rubber
29. Phloretin reduces cell injury and inflammation mediated by Staphylococcus aureus via targeting sortase B and the molecular mechanism
30. Mesoscopic structure and swelling properties of crosslinked polyethylene glycol in water
31. CO2 induced swing effect at imidazolate of zeolitic imidazolate framework-90 using molecular simulations
32. Modeling induction phenomena in amino acid cation–π interactions
33. An analysis of the interactions between folic acid and aromatic guest molecules
34. The Hitchhiker’s guide to molecular dynamics: A lecture companion, mostly for master’s and PhD students interested in using molecular dynamics simulations
35. Seeing Molecules in Motion in Aqueous Solutions
36. Studies on the Conformations and Hydrogen-Bonding Interactions of RGD Tri-peptide in Aqueous Solutions by Molecular Dynamics Simulations and 2D-NOESY Spectroscopy
37. Effect of adsorbate loading on selectivity during adsorption of C 16 n-alkane binary mixtures in silicalite
38. Impact of theoretical chemistry on chemical and biological sciences: Chemistry Nobel Prize — 2013
39. Impact of Associated Gases on Equilibrium and Transport Properties of a CO 2 Stream: Molecular Simulation and Experimental Studies
40. Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods
41. Lead optimization mapper: automating free energy calculations for lead optimization
42. Fuzzy spectral clustering by PCCA+: application to Markov state models and data classification
43. A molecular dynamics study of cyclodextrin nanosponge models
44. Polymatic: a generalized simulated polymerization algorithm for amorphous polymers
45. Employing perichromism for probing the properties of carboxymethyl cellulose films: an expedient, accurate method for the determination of the degree of substitution of the biopolymer derivative
46. Vibrational analysis and thermodynamic properties of C120 nanotorus: a DFT study
47. Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules
48. Conserved amino acids participate in the structure networks deputed to intramolecular communication in the lutropin receptor
49. A Comparative Study on the Ability of Two Implicit Solvent Lipid Models to Predict Transmembrane Helix Tilt Angles
50. Prediction of protein–ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations
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