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Comparison of software for molecular mechanics modeling. This is a list of computer programs that are predominantly used for molecular mechanics calculations. GPU – GPU accelerated. I – Has interface. Imp – Implicit water. MC – Monte Carlo. MD – Molecular dynamics. Min – Optimization. QM – Quantum mechanics.
Automated webserver and some downloadable programs. RaptorX. remote homology detection, protein 3D modeling, binding site prediction. Automated webserver and Downloadable program. Biskit. wraps external programs into automated workflow. BLAST search, T-Coffee alignment, and MODELLER construction. ESyPred3D.
Infectious disease dynamics. Mathematical models need to integrate the increasing volume of data being generated on host - pathogen interactions. Many theoretical studies of the population dynamics, structure and evolution of infectious diseases of plants and animals, including humans, are concerned with this problem.
Pathogenomics is a field which uses high-throughput screening technology and bioinformatics to study encoded microbe resistance, as well as virulence factors (VFs), which enable a microorganism to infect a host and possibly cause disease.
Source attribution. In the field of epidemiology, source attribution refers to a category of methods with the objective of reconstructing the transmission of an infectious disease from a specific source, such as a population, individual, or location. For example, source attribution methods may be used to trace the origin of a new pathogen that ...
RAPTOR first appeared in CAFASP 3 (CASP5) in 2002 and was ranked number one in the individual server group for that year. Since then, RAPTOR has actively participated in every CASP for evaluation purpose and been consistently ranked in the top tier. The most recent CASP8 ran from May 2008 until August 2008.
Physiologically based pharmacokinetic (PBPK) modeling is a mathematical modeling technique for predicting the absorption, distribution, metabolism and excretion (ADME) of synthetic or natural chemical substances in humans and other animal species. PBPK modeling is used in pharmaceutical research and drug development, and in health risk ...
Comparison of nucleic acid simulation software. This is a list of notable computer programs that are used for nucleic acids simulations. Min – Optimization. MD – Molecular dynamics. MC – Monte Carlo. REM – Replica exchange method. Crt – Cartesian coordinates. Int – Internal coordinates. Exp – Explicit water.