Prediction of solvation free energy of neutral solutes in methanol using molecular dynamic simulation
Volume Title: 1
1دانشجوی دکترای مهندسی شیمی/ دانشکده مهندسی شیمی، دانشگاه تهران، تهران، ایران
3university of Tehran
4گروه آموزشی مهندسی شیمی، پردیس مرکزی دانشکده فنی، دانشگاه تهران، تهران، ایران
5University Of Tehran
In this research, molecular dynamics simulation was applied for calculating solvation free energy of ten solute molecules in methanol solvent. Thermodynamic integration method was used because it was possible to calculate the difference in free energy in any thermodynamic path. After comparing results for solvation free energy in different force fields, COMPASS force field was selected due to its minimum error compared to experimental result. Group based summation method was used to compute interaction between electrostatic and van der Waals forces at temperature of 298.15 K and pressure of 1 atm. Results of solvation free energy were obtained from molecular dynamics simulation and were compared to the results from Solvation Model Density (SMD) and Universal Continuum Solvation Model (denoted as SM8) , which was obtained from other researchs. Average square root error for molecular dynamics simulation, SMD and SM8 models were 0.048011, 0.403051, 0.556749. Moreover, R2 for molecular dynamics simulation was 0.9849, which shows higher accuracy of molecular dynamics simulation for calculating solvation free energy than two other models.