Search Results for "atomic distance"

To eventually become an unofficial working Pytorch implementation of Alphafold2, the breathtaking attention network that solved CASP14. Will be gradually implemented as more details of the architecture is released. Once this is replicated, I intend to fold all available amino acid sequences out there in-silico and release it as an academic torrent, to further science. Deepmind has open sourced the official code in Jax, along with the weights! This repository will now be geared towards a...

Levin is an event-based key/value server based on radix-tree (space optimized trie). Key search can be performed with an approximate key matching algorithm based on Levenshtein edit distance.

A Java sotware for viewing 3D molecule structure and plotting 2D density map. The atomic positions (coordinates) are read from files for the CRYSTAL and GAUSSIAN programs. Supported files: 1. *.xyz (molecule cartesian coordinates file) 2. *.gjf (GAUSSIAN's input file) 3. *.out (CRYSTAL98&2k's scf or properties output file) 4. fort.25 (CRYSTAL98&2k's ECHG(Electronic Charge Density) outpit file with fort.25 format).

...In the present work, we have developed a new approach to explore the energy landscape of protein-protein interactions by employing a rapid modified DFT-D approach using the atomic coordinates obtained from X-ray and NMR spectroscopy data. The distance energy plots of contact residues in the interacting regions of several experimentally validated protein-protein complexes were computed to generate energy landscapes. Cumulative energy profiles of protein-protein complexes were generated for observing trends in the context of geometry (parallel, terminal), surface areas (large, medium, small) and interacting partners (homomer, heteromer).

A simple Windows application for data of atomic force spectroscopy (force-distance curves) analysis. It is adopted for Veeco/Bruker Picoforce file format, but it is possible to use it for analysis of txt-table data.

This program allows to perform a structural cluster analysis of atomic trajectories obtained, e.g., from molecular dynamics simulations. At variance with other approaches, it is possible to analyse also processes in solution, e.g., chemical reactions in liquid water, since the distance metric is based on a Permutation Invariant Vector (PIV) that is symmetric under exchange of identical atoms or molecules, including on the same footing both solute and solvent degrees of freedom. ...

BondInfo is used for analysis of interatomic distances using atomic, covalent radii of the elements and electronegativity. A possibility to analyse the distances between two sites with statistical mixtures of two atoms is avaliable. BondInfo calculates the relative contribution of covalent, ionic, and metallic bonding between 2 atoms (or statistical mixtures)