Search results
Results from the WOW.Com Content Network
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] 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 creation of mathematical models of molecular properties and behavior is referred to as molecular modeling, and their graphical depiction is referred to as molecular graphics. The term, "molecular model" refer to systems that contain one or more explicit atoms (although solvent atoms may be represented implicitly) and where nuclear structure ...
Molecular dynamics (MD) use either quantum mechanics, molecular mechanics or a mixture of both to calculate forces which are then used to solve Newton's laws of motion to examine the time-dependent behavior of systems. The result of a molecular dynamics simulation is a trajectory that describes how the position and velocity of particles varies ...
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations. [87] In 2007, Nvidia introduced video cards that could be used not only to show graphics but also for scientific calculations. These cards include many arithmetic units (as of 2016, up to 3,584 in Tesla P100) working in parallel. Long ...
Modeling cell and molecular biology. This area has received a boost due to the growing importance of molecular biology. [13] Mechanics of biological tissues [31] [32] Theoretical enzymology and enzyme kinetics; Cancer modelling and simulation [33] [34] Modelling the movement of interacting cell populations [35] Mathematical modelling of scar ...
Modelling biological systems is a significant task of systems biology and mathematical biology. [ a ] Computational systems biology [ b ] [ 1 ] aims to develop and use efficient algorithms , data structures , visualization and communication tools with the goal of computer modelling of biological systems.
Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences and engineering. Like other regression models, QSAR regression models relate a set of "predictor" variables (X) to the potency of the response variable (Y), while classification QSAR models ...
The difference is that this approach relies on equilibrium statistical mechanics rather than molecular dynamics. Instead of trying to reproduce the dynamics of a system, it generates states according to appropriate Boltzmann distribution. Thus, it is the application of the Metropolis Monte Carlo simulation to molecular systems.