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 molecular systems with greater precision. This has led to recurrent parameterizations of the GROMOS force field all aimed at achieving better agreement with experimental data. Here we report the results of the latest, extensive reparameterization of the GROMOS force field. In contrast to the parameterization of other biomolecular force fields, this parameterization of the GROMOS force field is based primarily on reproducing the free enthalpies of hydration and apolar solvation for a range of compounds. This approach was chosen because the relative free enthalpy of solvation between polar and apolar environments is a key property in many biomolecular processes of interest, such as protein folding, biomolecular association, membrane formation, and transport over membranes. The newest parameter sets, 53A5 and 53A6, were optimized by first fitting to reproduce the thermodynamic properties of pure liquids of a range of small polar molecules and the solvation free enthalpies of amino acid analogs in cyclohexane (53A5). The partial charges were then adjusted to reproduce the hydration free enthalpies in water (53A6). Both parameter sets are fully documented, and the differences between these and previous parameter sets are discussed.

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A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6.

The Intergovernmental Panel on Climate Change (IPCC) Technical Paper Climate Change and Water draws together and evaluates the information in IPCC Assessment and Special Reports concerning the impacts of climate change on hydrological processes and regimes, and on freshwater resources – their availability, quality, use and management. It takes into account current and projected regional key vulnerabilities, prospects for adaptation, and the relationships between climate change mitigation and water. Its objectives are:

/pdf/climate-change-and-water-2dpc0zbpsj.pdf

Climate change and water.

 Many atmospheric chemicals occur in the gas phase as well as in liquid cloud droplets and aerosol particles Therefore, it is necessary to understand the distribution between the phases According to Henry's law, the equilibrium ratio between the abundances in the gas phase and in the aqueous phase is constant for a dilute solution Henry's law constants of trace gases of potential importance in environmental chemistry have been collected and converted into a uniform format The compilation contains 17 350 values of Henry's law constants for 4632 species, collected from 689 references It is also available at http://wwwhenrys-laworg 

/pdf/compilation-of-henry-s-law-constants-version-4-0-for-water-58il9q0ogv.pdf

Compilation of Henry's law constants (version 4.0) for water as solvent

Biogeochemistry of the Human Environment.- The Biosphere.- Soils.- Waters.- Air.- Plants.- Humans.- Biogeochemistry of Trace Elements.- Trace Elements of Group 1 (Previously Group Ia).- Trace Elements of Group 2 (Previously Group IIa).- Trace Elements of Group 3 (Previously Group IIIb).- Trace Elements of Group 4 (Previously Group IVb).- Trace Elements of Group 5 (Previously Group Vb).- Trace Elements of Group 6 (Previously Group VIb).- Trace Elements of Group 7 (Previously Group VIIb).- Trace Elements of Group 8 (Previously Part of Group VIII).- Trace Elements of Group 9 (Previously Part of Group VIII).- Trace Elements of Group 10 (Previously Part of Group VIII).- Trace Elements of Group 11 (Previously Group Ib).- Trace Elements of Group 12 (Previously Group IIb).- Trace Elements of Group 13 (Previously Group IIIa).- Trace Elements of Group 14 (Previously Group IVa).- Trace Elements of Group 15 (Previously Group Va).- Trace Elements of Group 16 (Previously Group VIa).- Trace Elements of Group 17 (Previously Group VIIa).

/pdf/trace-elements-from-soil-to-human-gyujylwhl8.pdf

Trace Elements From Soil to Human

This review gives a survey on the latest most representative developments and progress concerning ionic liquids, from their fundamental properties to their applications in catalytic processes. It also highlights their emerging use for biomass treatment and transformation.

Ionic liquids and catalysis: Recent progress from knowledge to applications

Density and viscosity of several pure and water-saturated ionic liquids

Enthalpies of vaporization of organic compounds : a critical review and data compilation

Solubility of carbon dioxide, ethane, methane, oxygen, nitrogen, hydrogen, argon, and carbon monoxide in 1-butyl-3-methylimidazolium tetrafluoroborate between temperatures 283 K and 343 K and at pressures close to atmospheric

Vladimír Majer

Papers

Density and viscosity of several pure and water-saturated ionic liquids

Enthalpies of vaporization of organic compounds : a critical review and data compilation

Solubility of carbon dioxide, ethane, methane, oxygen, nitrogen, hydrogen, argon, and carbon monoxide in 1-butyl-3-methylimidazolium tetrafluoroborate between temperatures 283 K and 343 K and at pressures close to atmospheric

Low-pressure solubilities and thermodynamics of solvation of eight gases in 1-butyl-3-methylimidazolium hexafluorophosphate

Enthalpy and solubility data of CO2 in water and NaCl(aq) at conditions of interest for geological sequestration