Potential of mean force by thermodynamic integration: Molecular-dynamics simulation of decomplexation
- 1 January 1989
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 164 (4) , 370-376
- https://doi.org/10.1016/0009-2614(89)85222-4
Abstract
No abstract availableKeywords
This publication has 40 references indexed in Scilit:
- Molecular mechanics and dynamics studies of crown ether - cation interactions: free energy calculations on the cation selectivity of dibenzo-18-crown-6 and dibenzo-30-crown-10Journal of the American Chemical Society, 1989
- Molecular recognition in nonaqueous solvents: sodium ion, potassium ion, and 18-crown-6 in methanolJournal of the American Chemical Society, 1989
- Structure and binding for Rebek's diacid in chloroform. A demure host for pyrazineJournal of the American Chemical Society, 1989
- Efficient computation of absolute free energies of binding by computer simulations. Application to the methane dimer in waterThe Journal of Chemical Physics, 1988
- Molecular dynamics of 18-crown-6 complexes with alkali-metal cations: calculation of relative free energies of complexationThe Journal of Physical Chemistry, 1988
- Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor ComplexScience, 1987
- Theoretical calculation of relative binding affinity in host-guest systems.Proceedings of the National Academy of Sciences, 1986
- Ligand-receptor interactionsComputers & Chemistry, 1984
- A Monte Carlo simulation of the hydrophobic interactionThe Journal of Chemical Physics, 1979
- A Monte Carlo method for obtaining the interionic potential of mean force in ionic solutionThe Journal of Chemical Physics, 1975