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Free energies of supercritical solvation from molecular dynamics simulation and integral equation studies

✍ Scribed by Tapas R. Kunor; Srabani Taraphder


Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
731 KB
Volume
388
Category
Article
ISSN
0378-4371

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πŸ“œ SIMILAR VOLUMES


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✍ Paulo F. B. GonΓ§alves; Hubert Stassen πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 103 KB

## Abstract Using molecular dynamics simulation, we present new results for the free energy of solvation for solvents with low dielectric constants (CCl~4~, CHCl~3~, benzene). The solvation free energy is computed as the sum of three contributions originated at the cavitation of the solute by the s

New approach to free energy of solvation
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## Abstract A new approach to the calculation of the free energy of solvation from trajectories obtained by molecular dynamics simulation is presented. The free energy of solvation is computed as the sum of three contributions originated at the cavitation of the solute by the solvent, the solute‐so

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A recently developed method for predicting binding affinities in ligand᎐receptor complexes, based on interaction energy averaging and conformational sampling by molecular dynamics simulation, is presented. Polar and nonpolar contributions to the binding free energy are approximated by a linear scali

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## Abstract The alkyl boronic acid moiety is incorporated into many biologically interesting structures. To provide parameters for molecular mechanics and dynamics studies of compounds containing this group, we performed __ab initio__ calculations at the 6‐31G\* level to obtain bond stretching, ben