Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
- 1 June 1994
- journal article
- Published by Elsevier BV in Chemical Physics Letters
- Vol. 222 (6), 529-539
- https://doi.org/10.1016/0009-2614(94)00397-1
Abstract
No abstract availableThis publication has 17 references indexed in Scilit:
- Inversion of receptor binding preferences by mutagenesis: Free energy thermodynamic integration studies on sugar binding to L-arabinose binding proteinsBiochemistry, 1993
- Thermodynamics of protein-peptide interactions in the ribonuclease-S system studied by molecular dynamics and free energy calculationsBiochemistry, 1992
- Free energy calculations: a breakthrough for modeling organic chemistry in solutionAccounts of Chemical Research, 1989
- Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisinNature, 1987
- Free Energy SimulationsaAnnals of the New York Academy of Sciences, 1986
- Dynamics and design of enzymes and inhibitorsJournal of the American Chemical Society, 1986
- Protein folding by restrained energy minimization and molecular dynamicsJournal of Molecular Biology, 1983
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Thermodynamics of cavity formation in water. A molecular dynamics studyFaraday Symposia of the Chemical Society, 1982
- Monte Carlo Simulation of Vacancies in Rare-Gas CrystalsThe Journal of Chemical Physics, 1969