Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
SchistosomiasisSchistosomiasis, also known as snail fever, bilharzia, and Katayama fever, is a disease caused by parasitic flatworms called schistosomes. The urinary tract or the intestines may be infected. Symptoms include abdominal pain, diarrhea, bloody stool, or blood in the urine. Those who have been infected for a long time may experience liver damage, kidney failure, infertility, or bladder cancer. In children, it may cause poor growth and learning difficulty. The disease is spread by contact with fresh water contaminated with the parasites.
ForceIn physics, a force is an influence that can cause an object to change its velocity, i.e., to accelerate, unless counterbalanced by other forces. The concept of force makes the everyday notion of pushing or pulling mathematically precise. Because the magnitude and direction of a force are both important, force is a vector quantity. It is measured in the SI unit of newton (N) and often represented by the symbol F.
Biological organisationBiological organisation is the organisation of complex biological structures and systems that define life using a reductionistic approach. The traditional hierarchy, as detailed below, extends from atoms to biospheres. The higher levels of this scheme are often referred to as an ecological organisation concept, or as the field, hierarchical ecology. Each level in the hierarchy represents an increase in organisational complexity, with each "object" being primarily composed of the previous level's basic unit.
Schistosoma mansoniSchistosoma mansoni is a water-borne parasite of humans, and belongs to the group of blood flukes (Schistosoma). The adult lives in the blood vessels (mesenteric veins) near the human intestine. It causes intestinal schistosomiasis (similar to S. japonicum, S. mekongi, S. guineensis, and S. intercalatum). Clinical symptoms are caused by the eggs. As the leading cause of schistosomiasis in the world, it is the most prevalent parasite in humans. It is classified as a neglected tropical disease.
Standard MLStandard ML (SML) is a general-purpose, modular, functional programming language with compile-time type checking and type inference. It is popular among compiler writers and programming language researchers, as well as in the development of theorem provers. Standard ML is a modern dialect of ML, the language used in the Logic for Computable Functions (LCF) theorem-proving project. It is distinctive among widely used languages in that it has a formal specification, given as typing rules and operational semantics in The Definition of Standard ML.
Lorentz forceIn physics (specifically in electromagnetism), the Lorentz force (or electromagnetic force) is the combination of electric and magnetic force on a point charge due to electromagnetic fields. A particle of charge q moving with a velocity v in an electric field E and a magnetic field B experiences a force (in SI units) of It says that the electromagnetic force on a charge q is a combination of a force in the direction of the electric field E proportional to the magnitude of the field and the quantity of charge, and a force at right angles to the magnetic field B and the velocity v of the charge, proportional to the magnitude of the field, the charge, and the velocity.
Coriolis forceIn physics, the Coriolis force is an inertial or fictitious force that acts on objects in motion within a frame of reference that rotates with respect to an inertial frame. In a reference frame with clockwise rotation, the force acts to the left of the motion of the object. In one with anticlockwise (or counterclockwise) rotation, the force acts to the right. Deflection of an object due to the Coriolis force is called the Coriolis effect.
Centrifugal forceIn Newtonian mechanics, the centrifugal force is an inertial force (also called a "fictitious" or "pseudo" force) that appears to act on all objects when viewed in a rotating frame of reference. It is directed away from an axis which is parallel to the axis of rotation and passing through the coordinate system's origin. If the axis of rotation passes through the coordinate system's origin, the centrifugal force is directed radially outwards from that axis.
Low-level programming languageA low-level programming language is a programming language that provides little or no abstraction from a computer's instruction set architecture—commands or functions in the language map that are structurally similar to processor's instructions. Generally, this refers to either machine code or assembly language. Because of the low (hence the word) abstraction between the language and machine language, low-level languages are sometimes described as being "close to the hardware".
Acceptance testingIn engineering and its various subdisciplines, acceptance testing is a test conducted to determine if the requirements of a specification or contract are met. It may involve chemical tests, physical tests, or performance tests. In systems engineering, it may involve black-box testing performed on a system (for example: a piece of software, lots of manufactured mechanical parts, or batches of chemical products) prior to its delivery.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
SchistosomaSchistosoma is a genus of trematodes, commonly known as blood flukes. They are parasitic flatworms responsible for a highly significant group of infections in humans termed schistosomiasis, which is considered by the World Health Organization as the second-most socioeconomically devastating parasitic disease (after malaria), with hundreds of millions infected worldwide. Adult flatworms parasitize blood capillaries of either the mesenteries or plexus of the bladder, depending on the infecting species.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
HelminthiasisHelminthiasis, also known as worm infection, is any macroparasitic disease of humans and other animals in which a part of the body is infected with parasitic worms, known as helminths. There are numerous species of these parasites, which are broadly classified into tapeworms, flukes, and roundworms. They often live in the gastrointestinal tract of their hosts, but they may also burrow into other organs, where they induce physiological damage.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
ML (programming language)ML (Meta Language) is a general-purpose functional programming language. It is known for its use of the polymorphic Hindley–Milner type system, which automatically assigns the types of most expressions without requiring explicit type annotations, and ensures type safety - there is a formal proof that a well-typed ML program does not cause runtime type errors. ML provides pattern matching for function arguments, garbage collection, imperative programming, call-by-value and currying.
Aqueous solutionAn aqueous solution is a solution in which the solvent is water. It is mostly shown in chemical equations by appending (aq) to the relevant chemical formula. For example, a solution of table salt, or sodium chloride (NaCl), in water would be represented as . The word aqueous (which comes from aqua) means pertaining to, related to, similar to, or dissolved in, water. As water is an excellent solvent and is also naturally abundant, it is a ubiquitous solvent in chemistry.
Neglected tropical diseasesNeglected tropical diseases (NTDs) are a diverse group of tropical infections that are common in low-income populations in developing regions of Africa, Asia, and the Americas. They are caused by a variety of pathogens, such as viruses, bacteria, protozoa, and parasitic worms (helminths). These diseases are contrasted with the "big three" infectious diseases (HIV/AIDS, tuberculosis, and malaria), which generally receive greater treatment and research funding.
Monte Carlo methodMonte Carlo methods, or Monte Carlo experiments, are a broad class of computational algorithms that rely on repeated random sampling to obtain numerical results. The underlying concept is to use randomness to solve problems that might be deterministic in principle. They are often used in physical and mathematical problems and are most useful when it is difficult or impossible to use other approaches. Monte Carlo methods are mainly used in three problem classes: optimization, numerical integration, and generating draws from a probability distribution.
