| Autor: |
Genheden S; School of Chemistry, University of Southampton, Highfield, Southampton, SO17 1BJ, UK, s.genheden@soton.ac.uk., Cabedo Martinez AI, Criddle MP, Essex JW |
| Jazyk: |
angličtina |
| Zdroj: |
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2014 Mar; Vol. 28 (3), pp. 187-200. Date of Electronic Publication: 2014 Feb 01. |
| DOI: |
10.1007/s10822-014-9717-3 |
| Abstrakt: |
We present our predictions for the SAMPL4 hydration free energy challenge. Extensive all-atom Monte Carlo simulations were employed to sample the compounds in explicit solvent. While the focus of our study was to demonstrate well-converged and reproducible free energies, we attempted to address the deficiencies in the general Amber force field force field with a simple QM/MM correction. We show that by using multiple independent simulations, including different starting configurations, and enhanced sampling with parallel tempering, we can obtain well converged hydration free energies. Additional analysis using dihedral angle distributions, torsion-root mean square deviation plots and thermodynamic cycles support this assertion. We obtain a mean absolute deviation of 1.7 kcal mol(-1) and a Kendall's τ of 0.65 compared with experiment. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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