Predicting FRET with accessible-contact volumes
Project description
FRETraj is a Python module for predicting FRET efficiencies by calculating multiple accessible-contact volumes (multi-ACV) to estimate donor and acceptor dye dynamics. The package features a user-friendly PyMOL plugin1 for for FRET-assisted, integrative structural modeling. It interfaces with the LabelLib library for fast computation of ACVs. Specifically, FRETraj is designed to:
- plan (single-molecule) FRET experiments by optimizing labeling positions
- interpret FRET-based distance measurements on a biomolecule
- integrate FRET experiments with molecular dynamics simulations
Installation and Documentation
Follow the instructions for your platform here
References
If you use FRETraj in your work please refer to the following paper:
Additional readings
- F.D. Steffen, R.K.O. Sigel, R. Börner, Phys. Chem. Chem. Phys. 2016, 18, 29045-29055.
- S. Kalinin, T. Peulen, C.A.M. Seidel et al. Nat. Methods, 2012, 9, 1218-1225.
- T. Eilert, M. Beckers, F. Drechsler, J. Michaelis, Comput. Phys. Commun., 2017, 219, 377–389.
- M. Dimura, T. Peulen, C.A.M. Seidel et al. Curr. Opin. Struct. Biol. 2016, 40, 163-185.
- M. Dimura, T. Peulen, C.A.M Seidel et al. Nat. Commun. 2020, 11, 5394.
1 PyMOL was developed by WarrenDeLano and is maintained by Schrödinger, LLC.
Project details
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
fretraj-0.2.10.tar.gz
(2.0 MB
view hashes)
Built Distributions
Close
Hashes for fretraj-0.2.10-cp311-cp311-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 89348b50b111201960126d54c2b886238dd88c980426f83c96488ac9f998e644 |
|
MD5 | 55fd082fe3b11fd43e8bbed76bc297d0 |
|
BLAKE2b-256 | d86cf54d156658791510dfabed802a89fd4fa60fbb8eef7598e51272aca722fe |
Close
Hashes for fretraj-0.2.10-cp311-cp311-manylinux_2_35_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 4a385c514b34dbb4ff9524ff5293480cfd8ec8ee4e0fd2baefa9b5b31e3dc280 |
|
MD5 | d00f79a25831655d28712c4e4a21f32b |
|
BLAKE2b-256 | 88a608f7ecb12beb9d17bc3688a091b53ac99cb4a137137a1003240ad9642624 |
Close
Hashes for fretraj-0.2.10-cp311-cp311-macosx_12_0_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 6a8aa92e226527647bb08adc92671f0ddf79f0dfa57315780f4917592a273303 |
|
MD5 | 1d4689b200afe5ba45feb6132133f349 |
|
BLAKE2b-256 | efb946b720146e83cb60532a37361864c42102b72b05ac5d1ef5440ec2e3e133 |
Close
Hashes for fretraj-0.2.10-cp310-cp310-win_amd64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 994a768ccee1ab55fa6d644a1aa55e01254931a47ee19df7433b1ff1f1db0dcc |
|
MD5 | 996fef543b4c4642567009ac95ab3604 |
|
BLAKE2b-256 | 642bb6837a87f54aaef2243d16d07adb24c43834645ed5259a55c727884bf648 |
Close
Hashes for fretraj-0.2.10-cp310-cp310-manylinux_2_35_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 05deb027a71b29ab4595b46eaf46f020f45ae51e39987c387fc804e56d03220c |
|
MD5 | 52503c9e1cfdabf44804f05084ea5bd9 |
|
BLAKE2b-256 | 6b3f5794f3ab786342abd6b850d662b8d0250f6fd855a86f8f1e386660fcbaba |
Close
Hashes for fretraj-0.2.10-cp310-cp310-macosx_12_0_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | bd697b47c247c0c72c4e14a5759b68d7502b6db1ff02c3f675b3282d6807a15d |
|
MD5 | e7336733ff4a551eacecf163e29a8e02 |
|
BLAKE2b-256 | e235f0aa168930165fb0d6f74f6faa26580fce3d1ac89faf9dfaf8e45e9879b2 |