Fundamental interactionIn physics, the fundamental interactions or fundamental forces are the interactions that do not appear to be reducible to more basic interactions. There are four fundamental interactions known to exist: gravity electromagnetism weak interaction strong interaction The gravitational and electromagnetic interactions produce long-range forces whose effects can be seen directly in everyday life. The strong and weak interactions produce forces at minuscule, subatomic distances and govern nuclear interactions inside atoms.
N-body problemIn physics, the n-body problem is the problem of predicting the individual motions of a group of celestial objects interacting with each other gravitationally. Solving this problem has been motivated by the desire to understand the motions of the Sun, Moon, planets, and visible stars. In the 20th century, understanding the dynamics of globular cluster star systems became an important n-body problem. The n-body problem in general relativity is considerably more difficult to solve due to additional factors like time and space distortions.
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.
Three-body problemIn physics and classical mechanics, the three-body problem is the problem of taking the initial positions and velocities (or momenta) of three point masses and solving for their subsequent motion according to Newton's laws of motion and Newton's law of universal gravitation. The three-body problem is a special case of the n-body problem. Unlike two-body problems, no general closed-form solution exists, as the resulting dynamical system is chaotic for most initial conditions, and numerical methods are generally required.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
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.
Two-body problemIn classical mechanics, the two-body problem is to predict the motion of two massive objects which are abstractly viewed as point particles. The problem assumes that the two objects interact only with one another; the only force affecting each object arises from the other one, and all other objects are ignored. The most prominent case of the classical two-body problem is the gravitational case (see also Kepler problem), arising in astronomy for predicting the orbits (or escapes from orbit) of objects such as satellites, planets, and stars.
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.
Weak interactionIn nuclear physics and particle physics, the weak interaction, which is also often called the weak force or weak nuclear force, is one of the four known fundamental interactions, with the others being electromagnetism, the strong interaction, and gravitation. It is the mechanism of interaction between subatomic particles that is responsible for the radioactive decay of atoms: The weak interaction participates in nuclear fission and nuclear fusion.
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
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.
Recurrent neural networkA recurrent neural network (RNN) is one of the two broad types of artificial neural network, characterized by direction of the flow of information between its layers. In contrast to uni-directional feedforward neural network, it is a bi-directional artificial neural network, meaning that it allows the output from some nodes to affect subsequent input to the same nodes. Their ability to use internal state (memory) to process arbitrary sequences of inputs makes them applicable to tasks such as unsegmented, connected handwriting recognition or speech recognition.
Thermal expansionThermal expansion is the tendency of matter to change its shape, area, volume, and density in response to a change in temperature, usually not including phase transitions. Temperature is a monotonic function of the average molecular kinetic energy of a substance. When a substance is heated, molecules begin to vibrate and move more, usually creating more distance between themselves. Substances which contract with increasing temperature are unusual, and only occur within limited temperature ranges (see examples below).
Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Human bodyThe human body is the structure of a human being. It is composed of many different types of cells that together create tissues and subsequently organ systems. They ensure homeostasis and the viability of the human body. It comprises a head, hair, neck, torso (which includes the thorax and abdomen), arms and hands, legs and feet. The study of the human body involves anatomy, physiology, histology and embryology. The body varies anatomically in known ways. Physiology focuses on the systems and organs of the human body and their functions.
Artificial neural networkArtificial neural networks (ANNs, also shortened to neural networks (NNs) or neural nets) are a branch of machine learning models that are built using principles of neuronal organization discovered by connectionism in the biological neural networks constituting animal brains. An ANN is based on a collection of connected units or nodes called artificial neurons, which loosely model the neurons in a biological brain. Each connection, like the synapses in a biological brain, can transmit a signal to other neurons.
Many-body problemThe many-body problem is a general name for a vast category of physical problems pertaining to the properties of microscopic systems made of many interacting particles. Microscopic here implies that quantum mechanics has to be used to provide an accurate description of the system. Many can be anywhere from three to infinity (in the case of a practically infinite, homogeneous or periodic system, such as a crystal), although three- and four-body systems can be treated by specific means (respectively the Faddeev and Faddeev–Yakubovsky equations) and are thus sometimes separately classified as few-body systems.
Neural networkA neural network can refer to a neural circuit of biological neurons (sometimes also called a biological neural network), a network of artificial neurons or nodes in the case of an artificial neural network. Artificial neural networks are used for solving artificial intelligence (AI) problems; they model connections of biological neurons as weights between nodes. A positive weight reflects an excitatory connection, while negative values mean inhibitory connections. All inputs are modified by a weight and summed.
Coupled clusterCoupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.
Nuclear forceThe nuclear force (or nucleon–nucleon interaction, residual strong force, or, historically, strong nuclear force) is a force that acts between the protons and neutrons of atoms. Neutrons and protons, both nucleons, are affected by the nuclear force almost identically. Since protons have charge +1 e, they experience an electric force that tends to push them apart, but at short range the attractive nuclear force is strong enough to overcome the electromagnetic force. The nuclear force binds nucleons into atomic nuclei.
