All Stories

  1. PRFFECT: A versatile tool for spectroscopists
  2. On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins
  3. Allosteric-Activation in Chymosin
  4. Predicting Solvation Free Energies Using Parameter-Free Solvent Models
  5. Molecular Simulation Methods to Compute Intrinsic Aqueous Solubility of Crystalline Drug-Like Molecules
  6. Hydration Free Energies of Molecular Ions from Theory and Simulation
  7. Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology
  8. Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids
  9. Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy
  10. Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM
  11. Is Experimental Data Quality the Limiting Factor in Predicting the Aqueous Solubility of Druglike Molecules?
  12. Structural interrogation of phosphoproteome identified by mass spectrometry reveals allowed and disallowed regions of phosphoconformation
  13. Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin–Bovine κ-Casein Complex Using Molecular Integral Equation Theory
  14. Hot-Spot Mapping of the Interactions between Chymosin and Bovine κ-Casein
  15. First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
  16. Predicting large-scale conformational changes in proteins using energy-weighted normal modes
  17. Toward a Universal Model To Calculate the Solvation Thermodynamics of Druglike Molecules: The Importance of New Experimental Databases
  18. In Silico Screening of Bioactive and Biomimetic Solutes Using Molecular Integral Equation Theory
  19. Initial Stage of Cheese Production: A Molecular Modeling Study of Bovine and Camel Chymosin Complexed with Peptides from the Chymosin-Sensitive Region of κ-Casein
  20. Hydration Thermodynamics Using the Reference Interaction Site Model: Speed or Accuracy?
  21. Harmonic Vibrational Analysis in Delocalized Internal Coordinates
  22. Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction
  23. Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model
  24. Bovine Chymosin: A Computational Study of Recognition and Binding of Bovine κ-Casein
  25. Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction
  26. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
  27. Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P
  28. Random Forest Models To Predict Aqueous Solubility
  29. Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport
  30. Sequence-dependent DNA Structure: A Database of Octamer Structural Parameters