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.
Sampling (statistics)In statistics, quality assurance, and survey methodology, sampling is the selection of a subset or a statistical sample (termed sample for short) of individuals from within a statistical population to estimate characteristics of the whole population. Statisticians attempt to collect samples that are representative of the population. Sampling has lower costs and faster data collection compared to recording data from the entire population, and thus, it can provide insights in cases where it is infeasible to measure an entire population.
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.
Stratified samplingIn statistics, stratified sampling is a method of sampling from a population which can be partitioned into subpopulations. In statistical surveys, when subpopulations within an overall population vary, it could be advantageous to sample each subpopulation (stratum) independently. Stratification is the process of dividing members of the population into homogeneous subgroups before sampling. The strata should define a partition of the population.
Convenience samplingConvenience sampling (also known as grab sampling, accidental sampling, or opportunity sampling) is a type of non-probability sampling that involves the sample being drawn from that part of the population that is close to hand. This type of sampling is most useful for pilot testing. Convenience sampling is not often recommended for research due to the possibility of sampling error and lack of representation of the population. But it can be handy depending on the situation. In some situations, convenience sampling is the only possible option.
Sampling errorIn statistics, sampling errors are incurred when the statistical characteristics of a population are estimated from a subset, or sample, of that population. It can produced biased results. Since the sample does not include all members of the population, statistics of the sample (often known as estimators), such as means and quartiles, generally differ from the statistics of the entire population (known as parameters). The difference between the sample statistic and population parameter is considered the sampling error.
Nonprobability samplingSampling is the use of a subset of the population to represent the whole population or to inform about (social) processes that are meaningful beyond the particular cases, individuals or sites studied. Probability sampling, or random sampling, is a sampling technique in which the probability of getting any particular sample may be calculated. In cases where external validity is not of critical importance to the study's goals or purpose, researchers might prefer to use nonprobability sampling.
Cluster samplingIn statistics, cluster sampling is a sampling plan used when mutually homogeneous yet internally heterogeneous groupings are evident in a statistical population. It is often used in marketing research. In this sampling plan, the total population is divided into these groups (known as clusters) and a simple random sample of the groups is selected. The elements in each cluster are then sampled. If all elements in each sampled cluster are sampled, then this is referred to as a "one-stage" cluster sampling plan.
Helmholtz free energyIn thermodynamics, the Helmholtz free energy (or Helmholtz energy) is a thermodynamic potential that measures the useful work obtainable from a closed thermodynamic system at a constant temperature (isothermal). The change in the Helmholtz energy during a process is equal to the maximum amount of work that the system can perform in a thermodynamic process in which temperature is held constant. At constant temperature, the Helmholtz free energy is minimized at equilibrium.
Survey samplingIn statistics, survey sampling describes the process of selecting a sample of elements from a target population to conduct a survey. The term "survey" may refer to many different types or techniques of observation. In survey sampling it most often involves a questionnaire used to measure the characteristics and/or attitudes of people. Different ways of contacting members of a sample once they have been selected is the subject of survey data collection.
EntropyEntropy is a scientific concept, as well as a measurable physical property, that is most commonly associated with a state of disorder, randomness, or uncertainty. The term and the concept are used in diverse fields, from classical thermodynamics, where it was first recognized, to the microscopic description of nature in statistical physics, and to the principles of information theory.
NegentropyIn information theory and statistics, negentropy is used as a measure of distance to normality. The concept and phrase "negative entropy" was introduced by Erwin Schrödinger in his 1944 popular-science book What is Life? Later, Léon Brillouin shortened the phrase to negentropy. In 1974, Albert Szent-Györgyi proposed replacing the term negentropy with syntropy. That term may have originated in the 1940s with the Italian mathematician Luigi Fantappiè, who tried to construct a unified theory of biology and physics.
Negative temperatureCertain systems can achieve negative thermodynamic temperature; that is, their temperature can be expressed as a negative quantity on the Kelvin or Rankine scales. This should be distinguished from temperatures expressed as negative numbers on non-thermodynamic Celsius or Fahrenheit scales, which are nevertheless higher than absolute zero. The absolute temperature (Kelvin) scale can be understood loosely as a measure of average kinetic energy. Usually, system temperatures are positive.
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
Coordinate timeIn the theory of relativity, it is convenient to express results in terms of a spacetime coordinate system relative to an implied observer. In many (but not all) coordinate systems, an event is specified by one time coordinate and three spatial coordinates. The time specified by the time coordinate is referred to as coordinate time to distinguish it from proper time.
Entropy (classical thermodynamics)In classical thermodynamics, entropy () is a property of a thermodynamic system that expresses the direction or outcome of spontaneous changes in the system. The term was introduced by Rudolf Clausius in the mid-19th century to explain the relationship of the internal energy that is available or unavailable for transformations in form of heat and work. Entropy predicts that certain processes are irreversible or impossible, despite not violating the conservation of energy.
Parallel (geometry)In geometry, parallel lines are coplanar infinite straight lines that do not intersect at any point. Parallel planes are planes in the same three-dimensional space that never meet. Parallel curves are curves that do not touch each other or intersect and keep a fixed minimum distance. In three-dimensional Euclidean space, a line and a plane that do not share a point are also said to be parallel. However, two noncoplanar lines are called skew lines. Parallel lines are the subject of Euclid's parallel postulate.
Surface energyIn surface science, surface free energy (also interfacial free energy or surface energy) quantifies the disruption of intermolecular bonds that occurs when a surface is created. In solid-state physics, surfaces must be intrinsically less energetically favorable than the bulk of the material (the atoms on the surface have more energy compared with the atoms in the bulk), otherwise there would be a driving force for surfaces to be created, removing the bulk of the material (see sublimation).
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.
Differential entropyDifferential entropy (also referred to as continuous entropy) is a concept in information theory that began as an attempt by Claude Shannon to extend the idea of (Shannon) entropy, a measure of average (surprisal) of a random variable, to continuous probability distributions. Unfortunately, Shannon did not derive this formula, and rather just assumed it was the correct continuous analogue of discrete entropy, but it is not. The actual continuous version of discrete entropy is the limiting density of discrete points (LDDP).
