Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions
- 15 July 1996
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 17 (9) , 1112-1131
- https://doi.org/10.1002/(sici)1096-987x(19960715)17:9<1112::aid-jcc4>3.0.co;2-v
Abstract
No abstract availableKeywords
This publication has 62 references indexed in Scilit:
- Free energy calculations: Applications to chemical and biochemical phenomenaChemical Reviews, 1993
- Computational AlchemyAnnual Review of Physical Chemistry, 1992
- Estimation of errors in free energy calculations due to the lag between the hamiltonian and the system configurationThe Journal of Physical Chemistry, 1991
- Free energy from simulations: Current Opinion in Structural Biology 1991, 1 : 196–200Current Opinion in Structural Biology, 1991
- The overlooked bond-stretching contribution in free energy perturbation calculationsThe Journal of Chemical Physics, 1991
- Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in ChemistryAngewandte Chemie International Edition in English, 1990
- Free Energy Via Molecular Simulation: Applications to Chemical and Biomolecular SystemsAnnual Review of Biophysics, 1989
- Free energy calculations: a breakthrough for modeling organic chemistry in solutionAccounts of Chemical Research, 1989
- Free Energy Calculations by Computer SimulationScience, 1987
- Thermodynamics of cavity formation in water. A molecular dynamics studyFaraday Symposia of the Chemical Society, 1982