## Abstract Successive parameterizations of the GROMOS force field have been used successfully to simulate biomolecular systems over a long period of time. The continuing expansion of computational power with time makes it possible to compute ever more properties for an increasing variety of molecu
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6
✍ Scribed by Chris Oostenbrink; Alessandra Villa; Alan E. Mark; Wilfred F. Van Gunsteren
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 181 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0192-8651
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## Abstract The one‐step free energy perturbation approach can be applied to obtain conformational state‐specific free energy differences (FEDs) associated with changes in force field parameters, and thus offers the possibility to consider conformational equilibria during force field parameterizati
A conformational study of the terpolymer of glycine and its retropeptides monomethylendiamine (gGly) and malonyl (mGly) with sequence: (-Gly-gGly-mGly-), is presented. First, we investigated the conformational preferences of the model molecule 2,5,9,11-tetraoxo-3,6,8,12-tetraza-tridecane using quant