All Stories

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