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
Time reversibilityA mathematical or physical process is time-reversible if the dynamics of the process remain well-defined when the sequence of time-states is reversed. A deterministic process is time-reversible if the time-reversed process satisfies the same dynamic equations as the original process; in other words, the equations are invariant or symmetrical under a change in the sign of time. A stochastic process is reversible if the statistical properties of the process are the same as the statistical properties for time-reversed data from the same process.
Symplectic integratorIn mathematics, a symplectic integrator (SI) is a numerical integration scheme for Hamiltonian systems. Symplectic integrators form the subclass of geometric integrators which, by definition, are canonical transformations. They are widely used in nonlinear dynamics, molecular dynamics, discrete element methods, accelerator physics, plasma physics, quantum physics, and celestial mechanics. Symplectic integrators are designed for the numerical solution of Hamilton's equations, which read where denotes the position coordinates, the momentum coordinates, and is the Hamiltonian.
Classical antiquityClassical antiquity, also known as the classical era, classical period, classical age, or simply antiquity, is the period of cultural history between the 8th century BC and the 8th century AD centered on the Mediterranean Sea, comprising the interlocking civilizations of ancient Greece and ancient Rome known as the Greco-Roman world. It is the period in which both Greek and Roman societies flourished and wielded huge influence throughout much of Europe, North Africa, and West Asia.
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.
Lagrangian mechanicsIn physics, Lagrangian mechanics is a formulation of classical mechanics founded on the stationary-action principle (also known as the principle of least action). It was introduced by the Italian-French mathematician and astronomer Joseph-Louis Lagrange in his 1788 work, Mécanique analytique. Lagrangian mechanics describes a mechanical system as a pair consisting of a configuration space and a smooth function within that space called a Lagrangian. For many systems, where and are the kinetic and potential energy of the system, respectively.
Log-normal distributionIn probability theory, a log-normal (or lognormal) distribution is a continuous probability distribution of a random variable whose logarithm is normally distributed. Thus, if the random variable X is log-normally distributed, then Y = ln(X) has a normal distribution. Equivalently, if Y has a normal distribution, then the exponential function of Y, X = exp(Y), has a log-normal distribution. A random variable which is log-normally distributed takes only positive real values.
Normal-gamma distributionIn probability theory and statistics, the normal-gamma distribution (or Gaussian-gamma distribution) is a bivariate four-parameter family of continuous probability distributions. It is the conjugate prior of a normal distribution with unknown mean and precision. For a pair of random variables, (X,T), suppose that the conditional distribution of X given T is given by meaning that the conditional distribution is a normal distribution with mean and precision — equivalently, with variance Suppose also that the marginal distribution of T is given by where this means that T has a gamma distribution.
Half-normal distributionIn probability theory and statistics, the half-normal distribution is a special case of the folded normal distribution. Let follow an ordinary normal distribution, . Then, follows a half-normal distribution. Thus, the half-normal distribution is a fold at the mean of an ordinary normal distribution with mean zero. Using the parametrization of the normal distribution, the probability density function (PDF) of the half-normal is given by where .
