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MOLE 2.0: advanced approach for analysis of biomacromolecular channels
Estimated physicochemical properties of the identified channels in the selected biomacromolecules corresponded well with the known functions of the respective channels, and may provide useful information about the potential functions of identified channels.
MOLEonline 2.0: interactive web-based analysis of biomacromolecular channels
A web-based interactive MOLEonline 2.0 application for the analysis of access/egress paths to interior molecular voids and 3D graphical representation of the channel, its profile accompanied by a list of lining residues and also its basic physicochemical properties is introduced.
LiteMol suite: interactive web-based visualization of large-scale macromolecular structure data
We present the LiteMol suite, a tool for visualizing large macromolecular structure data sets that is freely available at https://www.litemol.org.
PDBsum additions
The latest features, described here, include annotation of human protein sequences with their naturally occurring amino acid variants, dynamic graphs showing the relationships between related protein domain architectures, analyses of ligand binding clusters across different experimental determinations of the same protein, analysis of tunnels in proteins and new search options.
Membrane Position of Ibuprofen Agrees with Suggested Access Path Entrance to Cytochrome P450 2C9 Active Site
An atomistic model of complete CYP2C9 in a dioleoylphosphatidylcholine membrane is constructed and evolved by molecular dynamics simulations in explicit water on a 100+ ns time-scale and agrees well with known experimental data about membrane positioning of cytochromes P450.
Behavior of human cytochromes P450 on lipid membranes.
Atomic models of six human CYPs anchored to a lipid bilayer found that the access channel opening positions match the preferred substrate positions, whereas the product release channel exit positions correspond closely with the positions of the products.
Molecular modeling of human MT2 melatonin receptor: the role of Val204, Leu272 and Tyr298 in ligand binding
Data suggest that several new amino acid residues within TM V, VI and VII are involved in ligand–MT2 receptor interaction.
Measurement: Its Concepts, Theories and Problems
1. Introduction.- 2. Measurement.- 2.1. The Explication of the Concept of Measurement.- 2.2. The Definition of the Concept of Measurement.- 2.3. The Subject Matter, Function and Scope of
Theory of Scales
A theory of scales can be understood either as a specific variant of the theory of extraphysical measurement, oriented especially to the problems of scaling and scaling procedures, or as a relatively