Individual degrees of freedom and the solvation properties of water

摘要: Using molecular dynamics simulations in conjunction with home-developed Split Integration Symplectic Method we effectively decouple individual degrees of freedom water molecules and connect them to corresponding thermostats. In this way, facilitate elucidation structural, dynamical, spectral, hydration properties bulk at any given combination rotational, translational, vibrational temperatures. Elevated rotational temperature the medium is found severely hinder polar molecules, affect ionic species a nonmonotonous way somewhat improve nonpolar species. As proteins consist charged, polar, amino-acid residues, developed methodology also applied critically evaluate hypothesis that overall decrease protein change subtle balance between various types residues provide plausible physical mechanism through which microwaves enhance aberrant folding aggregation.