Computer simulation of the solvent structure around biological macromolecules.
The structure and energetics of the solvent, both ordered and disordered, in a small peptide crystal and in the triclinic lysozyme crystal have been simulated using the Monte Carlo method. The results are in good agreement with the experimental data and provide insight into the role of solvent structure around biological macromolecules in solution.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003201:Computers; D003461:Crystallography; D046911:Macromolecular Substances; D009010:Monte Carlo Method; D009113:Muramidase; D010456:Peptides, Cyclic; D012996:Solutions; D012997:Solvents; D014867:Water
D046911:Macromolecular Substances; D010456:Peptides, Cyclic; D012996:Solutions; D012997:Solvents; D014867:Water; D009113:Muramidase