Computer simulations of complex chemical systems.
In this paper, after a brief description on our approach to simulations of chemical systems, some of the results obtained are discussed. Four examples are reported: 1) liquid water simulation which takes in account a four-body potential; 2) hydration networks in a crystal; 3) water and ion structures in DNA; 4) proton tunneling in DNA base pairs. We include also a short description of a parallel system we have assembled.
D001482:Base Composition; D055592:Biophysical Phenomena; D001703:Biophysics; D003201:Computers; D003460:Crystallization; D004247:DNA; D006860:Hydrogen Bonding; D008956:Models, Chemical; D009690:Nucleic Acid Conformation; D011522:Protons; D011789:Quantum Theory; D012996:Solutions; D013816:Thermodynamics; D014867:Water; D014961:X-Ray Diffraction
D011522:Protons; D012996:Solutions; D014867:Water; D004247:DNA