All Stories

  1. Application of Artificial Intelligence in Drug Repurposing: A mini-review
  2. Structures of SARS-CoV-2 RNA-Binding Proteins and Therapeutic Targets
  3. The Reaction and Microscopic Electron Properties from Dynamic Evolutions of Condensed-Phase RDX Under Shock Loading
  4. Ion Channels as Therapeutic Targets for Type 1 Diabetes Mellitus
  5. Computational Advances in Chronic Diseases Diagnostics and Therapy - II
  6. Prognostic Impact of TIMP-1 in NSCLC
  7. Molecular docking and molecular dynamics simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations
  8. New strategy for identifying potential natural HIV-1 non-nucleoside reverse transcriptase inhibitors against drug-resistance: an in silico study
  9. Sustainable production of biomass and industrially important secondary metabolites in cell cultures of selfheal (Prunella vulgaris L.) elicited by silver and gold nanoparticles
  10. Survey of Machine Learning Techniques for Prediction of the Isoform Specificity of Cytochrome P450 Substrates
  11. Cancer Immunoinformatics: A Promising Era in the Development of Peptide Vaccines for Human Papillomavirus-induced Cervical Cancer
  12. Computational Perspective on the Current State of the Methods and New Challenges in Cancer Drug Discovery
  13. Structural-dynamic insights into the H. pylori cytotoxin-associated gene A (CagA) and its abrogation to interact with the tumor suppressor protein ASPP2 using decoy peptides
  14. The systematic modeling studies and free energy calculations of the phenazine compounds as anti-tuberculosis agents
  15. Designing of CD8+ and CD8+-overlapped CD4+ epitope vaccine by targeting proteins of HPV
  16. Network Pharmacology: Exploring the Resources and Methodologies
  17. p.R180C mutation of glycosyltransferase B leads to B subgroup, an in vitro and in silico study
  18. Recent Studies of Mitochondrial SLC25: Integration of Experimental and Computational Approaches
  19. Improved Prediction of Michaelis Constants in CYP450-Mediated Reactions by Resilient Back Propagation Algorithm
  20. Spirofluorenexanthene (SFX)-based organic semiconductors for the application of OLEDs
  21. Human Cytochrome P450 and Personalized Medicine
  22. Molecular Modeling of Two CYP2C19 SNPs and its Implications for Personalized Drug Design
  23. Handbook of Research on Computational and Systems Biology
  24. The Electron-Transfer Rate Processes In Biological Systems
  25. Vibrational properties of molecule and crystal of TATB: A comparative density functional study
  26. Compressibility of liquid nitromethane in the high-pressure regime
  27. Correlations of amino acids in proteins
  28. Ab Initio Molecular Dynamics Simulations of Molecular Collisions of Nitromethane
  29. Conformational dynamics of an alanine dipeptide analog: Anab initiomolecular dynamics study
  30. Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing
  31. Solvation thermodynamic functions in the mean spherical approximation: Behavior near the solvent critical region
  32. A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution
  33. Field-induced phase transitions of simple dipolar fluids
  34. Microscopic theory of solvation dynamics in dipolar liquids
  35. Dielectric relaxation of dipolar liquids
  36. Dynamical properties of a ferroelectric nematic liquid crystal
  37. Orientational order in simple dipolar fluids: Density-functional theory and absolute-stability conditions
  38. Dielectric relaxation of electrolyte solutions
  39. Dielectric relaxation of liquid mixtures
  40. The interaction between macroparticles in molecular fluids
  41. Critical comments on the nonlocal dielectric function employed in recent theories of the hydration force
  42. Rotational motion in molecular liquids
  43. Internal energy in the mean spherical approximation as compared to Debye-Hueckel theory