Free energies of hydration from thermodynamic integration: Comparison of molecular mechanics force fields and evaluation of calculation accuracy
- 1 March 1997
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 18 (4), 449-462
- https://doi.org/10.1002/(sici)1096-987x(199703)18:4<449::aid-jcc1>3.0.co;2-t
Abstract
No abstract availableKeywords
This publication has 54 references indexed in Scilit:
- Fluctuation and Cross-correlation Analysis of Protein Motions Observed in Nanosecond Molecular Dynamics SimulationsJournal of Molecular Biology, 1995
- Determination of force field parameters for molecular simulation by molecular simulation: An application of the weak-coupling methodThe Journal of Chemical Physics, 1995
- A molecular dynamics simulation study with a combined quantum mechanical and molecular mechanical potential energy function: Solvation effects on the conformational equilibrium of dimethoxyethaneThe Journal of Chemical Physics, 1995
- Accuracy of free energies of hydration for organic molecules from 6‐31g*‐derived partial chargesJournal of Computational Chemistry, 1993
- A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP modelThe Journal of Physical Chemistry, 1993
- Convergence of the Chemical Potential in Aqueous simulationsMolecular Simulation, 1991
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983
- The protein data bank: A computer-based archival file for macromolecular structuresJournal of Molecular Biology, 1977
- Über die hämolytische Wirkung von TerpenenNaunyn-Schmiedebergs Archiv für experimentelle Pathologie und Pharmakologie, 1914