Search results
Results from the WOW.Com Content Network
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?
The face areas in y two dimensional case are : = = and = =. We obtain the distribution of the property i.e. a given two dimensional situation by writing discretized equations of the form of equation (3) at each grid node of the subdivided domain.
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:
where ϕ(r, t) is the density of the diffusing material at location r and time t and D(ϕ, r) is the collective diffusion coefficient for density ϕ at location r; and ∇ represents the vector differential operator del. If the diffusion coefficient depends on the density then the equation is nonlinear, otherwise it is linear.
Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger equation. [1] Ab initio means "from first principles" or "from the beginning", meaning using only physical constants [2] and the positions and number of electrons in the system as input.
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.
In crystallography, direct methods are a family of methods for estimating the phases of the Fourier transform of the scattering density from the corresponding magnitudes. . The methods generally exploit constraints or statistical correlations between the phases of different Fourier components that result from the fact that the scattering density must be a positive real nu
The density of gases changes with even slight variations in temperature, while densities of liquid and solids, which are generally thought of as incompressible, will change very little. Specific volume is the inverse of the density of a substance; therefore, careful consideration must be taken account when dealing with situations that involve ...