scholarly journals New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations

2012 ◽  
Vol 8 (7) ◽  
pp. 2373-2382 ◽  
Author(s):  
Vytautas Gapsys ◽  
Daniel Seeliger ◽  
Bert L. de Groot
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Potential Function ◽  
Free Energy Calculations ◽  
Soft Core ◽  
Energy Calculations ◽  
Core Potential ◽  
Soft Core Potential ◽  
Alchemical Free Energy ◽  
Alchemical Free Energy Calculations

scholarly journals Linear-Scaling Soft Core Scheme for Alchemical Free Energy Calculations

2011 ◽  
Vol 100 (3) ◽  
pp. 157a ◽  
Author(s):  
Floris P. Buelens ◽  
Daniel Seeliger ◽  
Bert L. de Groot ◽  
Helmut Grubmueller
Keyword(s):  
Free Energy ◽  
Free Energy Calculations ◽  
Soft Core ◽  
Linear Scaling ◽  
Energy Calculations ◽  
Alchemical Free Energy ◽  
Alchemical Free Energy Calculations

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

2019 ◽  
Author(s):  
Maximiliano Riquelme ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Free Energy ◽  
Electron Density ◽  
Free Energy Calculations ◽  
Basis Set ◽  
Energetic Cost ◽  
Atomic Charges ◽  
Free Energies ◽  
Energy Calculations ◽  
Alchemical Free Energy ◽  
Alchemical Free Energy Calculations

In molecular modeling the description of the interactions between molecules forms the basis for a correct prediction of macroscopic observables. Here, we derive atomic charges from the implicitly polarized electron density of eleven molecules in the SAMPL6 challenge using the Hirshfeld-I and Minimal Basis Set Iterative Stockholder(MBIS) partitioning method. These atomic charges combined with other parameters in the GAFF force field and different water/octanol models were then used in alchemical free energy calculations to obtain hydration and solvation free energies, which after correction for the polarization cost, result in the blind prediction of the partition coefficient. From the tested partitioning methods and water models the S-MBIS atomic charges with the TIP3P water model presented the smallest deviation from the experiment. Conformational dependence of the free energies and the energetic cost associated with the polarization of the electron density are discussed.

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