Molecular dynamics simulations results of the standard amino acids in aqueous solutions

File names codify the system investigated: - The "VKEETPVd_" stands for the variables: Potential Energy (kJ/mol) Kinetic Energy (kJ/mol) Total Energy (kJ/mol) Conserved Energy (kJ/mol) Temperature (K) Pressure (bar) Volume (nm^3) Density (kg/m^3) - The uppercase letter stands for the amino acid in the mixture and it follows standard abbreviation. - "w" stands for the water, which is the solvent. - Next, there is a set of numbers, which specify the mole fraction composition.

In this case, they are the digits after the decimal separator. - Last, the letters "a" or "g" were used to identify the force field used to model the amino acids. "a" stands for the OPLS-AA/M and "g" for the GROMOS 54A7. Example: VKEETPVd_Lw0010a.xvg contains the GROMACS' output data for NPT simulation of aqueous Leucine with 0.0010 mole fraction using OPLS-AA/M force field. We considered only the production data (5 to 10 ns).