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
Nucleic acid structure determinationExperimental approaches of determining the structure of nucleic acids, such as RNA and DNA, can be largely classified into biophysical and biochemical methods. Biophysical methods use the fundamental physical properties of molecules for structure determination, including X-ray crystallography, NMR and cryo-EM. Biochemical methods exploit the chemical properties of nucleic acids using specific reagents and conditions to assay the structure of nucleic acids.
Tab-separated valuesTab-separated values (TSV) is a simple, for storing tabular data. Records are separated by newlines, and values within a record are separated by tab characters. The TSV format is thus a delimiter-separated values format, similar to comma-separated values. TSV is a simple file format that is widely supported, so it is often used in data exchange to move tabular data between different computer programs that support the format. For example, a TSV file might be used to transfer information from a database to a spreadsheet.
Collective actionCollective action refers to action taken together by a group of people whose goal is to enhance their condition and achieve a common objective. It is a term that has formulations and theories in many areas of the social sciences including psychology, sociology, anthropology, political science and economics. Researchers Martijn van Zomeren, Tom Postmes, and Russell Spears conducted a meta-analysis of over 180 studies of collective action, in an attempt to integrate three dominant socio-psychological perspectives explaining antecedent conditions to this phenomenon – injustice, efficacy, and identity.
Collective intelligenceCollective intelligence (CI) is shared or group intelligence (GI) that emerges from the collaboration, collective efforts, and competition of many individuals and appears in consensus decision making. The term appears in sociobiology, political science and in context of mass peer review and crowdsourcing applications. It may involve consensus, social capital and formalisms such as voting systems, social media and other means of quantifying mass activity.
Weight (representation theory)In the mathematical field of representation theory, a weight of an algebra A over a field F is an algebra homomorphism from A to F, or equivalently, a one-dimensional representation of A over F. It is the algebra analogue of a multiplicative character of a group. The importance of the concept, however, stems from its application to representations of Lie algebras and hence also to representations of algebraic and Lie groups. In this context, a weight of a representation is a generalization of the notion of an eigenvalue, and the corresponding eigenspace is called a weight space.
Representation theoryRepresentation theory is a branch of mathematics that studies abstract algebraic structures by representing their elements as linear transformations of vector spaces, and studies modules over these abstract algebraic structures. In essence, a representation makes an abstract algebraic object more concrete by describing its elements by matrices and their algebraic operations (for example, matrix addition, matrix multiplication).
Potential energy surfaceA potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a potential energy curve or . An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g.
Kinetic energyIn physics, the kinetic energy of an object is the form of energy that it possesses due to its motion. It is defined as the work needed to accelerate a body of a given mass from rest to its stated velocity. Having gained this energy during its acceleration, the body maintains this kinetic energy unless its speed changes. The same amount of work is done by the body when decelerating from its current speed to a state of rest.
Reaction coordinateIn chemistry, a reaction coordinate is an abstract one-dimensional coordinate which represents progress along a reaction pathway. It is usually a geometric parameter that changes during the conversion of one or more molecular entities. In molecular dynamics simulations, a reaction coordinate is called collective variable. These coordinates can sometimes represent a real coordinate system (such as bond length, bond angle...), although, for more complex reactions especially, this can be difficult (and non geometric parameters are used, e.
