Implicit solvationImplicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes.
WaterWater is an inorganic compound with the chemical formula . It is a transparent, tasteless, odorless, and nearly colorless chemical substance, and it is the main constituent of Earth's hydrosphere and the fluids of all known living organisms (in which it acts as a solvent). It is vital for all known forms of life, despite not providing food energy, or organic micronutrients. Its chemical formula, , indicates that each of its molecules contains one oxygen and two hydrogen atoms, connected by covalent bonds.
Water modelIn computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent. The models are determined from quantum mechanics, molecular mechanics, experimental results, and these combinations. To imitate a specific nature of molecules, many types of models have been developed. In general, these can be classified by the following three points; (i) the number of interaction points called site, (ii) whether the model is rigid or flexible, (iii) whether the model includes polarization effects.
Hydrogen bondIn chemistry, a hydrogen bond (or H-bond) is a primarily electrostatic force of attraction between a hydrogen (H) atom which is covalently bound to a more electronegative "donor" atom or group (Dn), and another electronegative atom bearing a lone pair of electrons—the hydrogen bond acceptor (Ac). Such an interacting system is generally denoted , where the solid line denotes a polar covalent bond, and the dotted or dashed line indicates the hydrogen bond.
Water footprintA water footprint shows the extent of water use in relation to consumption by people. The water footprint of an individual, community, or business is defined as the total volume of fresh water used to produce the goods and services consumed by the individual or community or produced by the business. Water use is measured in water volume consumed (evaporated) and/or polluted per unit of time. A water footprint can be calculated for any well-defined group of consumers (e.g.
Properties of waterWater () is a polar inorganic compound that is at room temperature a tasteless and odorless liquid, which is nearly colorless apart from an inherent hint of blue. It is by far the most studied chemical compound and is described as the "universal solvent" and the "solvent of life". It is the most abundant substance on the surface of Earth and the only common substance to exist as a solid, liquid, and gas on Earth's surface. It is also the third most abundant molecule in the universe (behind molecular hydrogen and carbon monoxide).
Water resourcesWater resources are natural resources of water that are potentially useful for humans, for example as a source of drinking water supply or irrigation water. 97% of the water on Earth is salt water and only three percent is fresh water; slightly over two-thirds of this is frozen in glaciers and polar ice caps. The remaining unfrozen freshwater is found mainly as groundwater, with only a small fraction present above ground or in the air. Natural sources of fresh water include surface water, under river flow, groundwater and frozen water.
MoleculeA molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and molecule is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.
Water supplyWater supply is the provision of water by public utilities, commercial organisations, community endeavors or by individuals, usually via a system of pumps and pipes. Public water supply systems are crucial to properly functioning societies. These systems are what supply drinking water to populations around the globe. Aspects of service quality include continuity of supply, water quality and water pressure. The institutional responsibility for water supply is arranged differently in different countries and regions (urban versus rural).
Water scarcityWater scarcity (closely related to water stress or water crisis) is the lack of fresh water resources to meet the standard water demand. There are two types of water scarcity namely physical and economic water scarcity. Physical water scarcity is where there is not enough water to meet all demands, including that needed for ecosystems to function. Arid areas for example Central and West Asia, and North Africa often experience physical water scarcity.
