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Prediction of Solvation Free Energy of Neutral Solutes in Methanol Using Molecular Dynamic Simulation
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DOR
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20.1001.2.9919199705.1399.11.1.72.7
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نویسنده
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- - ,- - ,- - ,- - ,- -
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منبع
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كنگره مهندسي شيمي - 1399 - دوره : 11 - یازدهمین کنگره بین المللی مهندسی شیمی - کد همایش: 99191-99705
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چکیده
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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#
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کلیدواژه
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Solvation Free Energy ,Molecular Dynamics Simulation ,Compass Force Field ,Van Der Waals Forces
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آدرس
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University Of Tehran, Iran, University Of Tehran, Iran, University Of Tehran, Iran, University Of Tehran, Iran, University Of Tehran, Iran
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Authors
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