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Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
Protein folding problem: Is it possible to predict the secondary, tertiary and quaternary structure of a polypeptide sequence based solely on the sequence and environmental information? Inverse protein-folding problem: Is it possible to design a polypeptide sequence which will adopt a given structure under certain environmental conditions?
Density 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.
In chemistry, the mass concentration ρ i (or γ i) is defined as the mass of a constituent m i divided by the volume of the mixture V. [1]= For a pure chemical the mass concentration equals its density (mass divided by volume); thus the mass concentration of a component in a mixture can be called the density of a component in a mixture.
Solving the equations in Wertheim's theory can be complicated, but simplifications can make their implementation less daunting. Briefly, a few extra steps are needed to compute given density and temperature. For example, when the number of hydrogen bonding donors is equal to the number of acceptors, the ESD equation becomes:
Consider the average number of particles with particle properties denoted by a particle state vector (x,r) (where x corresponds to particle properties like size, density, etc. also known as internal coordinates and, r corresponds to spatial position or external coordinates) dispersed in a continuous phase defined by a phase vector Y(r,t) (which again is a function of all such vectors which ...
Siméon Denis Poisson. Poisson's equation is an elliptic partial differential equation of broad utility in theoretical physics.For example, the solution to Poisson's equation is the potential field caused by a given electric charge or mass density distribution; with the potential field known, one can then calculate the corresponding electrostatic or gravitational (force) field.
calculation of () Radial distribution function for the Lennard-Jones model fluid at =, =.. In statistical mechanics, the radial distribution function, (or pair correlation function) () in a system of particles (atoms, molecules, colloids, etc.), describes how density varies as a function of distance from a reference particle.
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