Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Conformational Free Energies: Prediction of the Anomeric Free Energy of Monosaccharides
- 1 December 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 101 (51) , 9900-9905
- https://doi.org/10.1021/jp972794i
Abstract
No abstract availableKeywords
This publication has 46 references indexed in Scilit:
- Evaluation of the Molecular Configuration Integral in All Degrees of Freedom for the Direct Calculation of Binding Free Energies: Application to the Enantioselective Binding of Amino Acid Derivatives to Synthetic Host MoleculesJournal of the American Chemical Society, 1997
- Anharmonic Wave Functions of Proteins: Quantum Self-Consistent Field Calculations of BPTIScience, 1995
- A CHARMm Based Force Field for Carbohydrates Using the CHEAT Approach: Carbohydrate Hydroxyl Groups Represented by Extended AtomsMolecular Simulation, 1993
- Comprehensive conformational analysis of the four- to twelve-membered ring cycloalkanes: identification of the complete set of interconversion pathways on the MM2 potential energy hypersurfaceJournal of the American Chemical Society, 1993
- Computational AlchemyAnnual Review of Physical Chemistry, 1992
- Semianalytical treatment of solvation for molecular mechanics and dynamicsJournal of the American Chemical Society, 1990
- Theoretical investigation of the thermal ring opening of bicyclobutane to butadiene. Evidence for a nonsynchronous processJournal of the American Chemical Society, 1988
- Solvation energy in protein folding and bindingNature, 1986
- High-temperature dielectric relaxation in α- and γ-phase poly(vinylidene fluoride)Macromolecules, 1984
- Comparison of simple potential functions for simulating liquid waterThe Journal of Chemical Physics, 1983