Other formats:
BibTeX
LaTeX
RIS
@misc{1396336,
author = {Filipovič, Jiří and Vávra, Ondřej and Plhák, Jan and Bednář, David and Marques, Sérgio Manuel and Brezovský, Jan and Matyska, Luděk and Damborský, Jiří},
keywords = {CaverDock;transport processes in proteins},
language = {eng},
institution = {Masarykova univerzita},
organization = {Masarykova univerzita},
title = {CaverDock 1.0},
url = {https://loschmidt.chemi.muni.cz/caverdock/},
year = {2017}
}
TY -
ID - 1396336
AU - Filipovič, Jiří - Vávra, Ondřej - Plhák, Jan - Bednář, David - Marques, Sérgio Manuel - Brezovský, Jan - Matyska, Luděk - Damborský, Jiří
PY - 2017
TI - CaverDock 1.0
KW - CaverDock;transport processes in proteins
UR - https://loschmidt.chemi.muni.cz/caverdock/
L2 - https://loschmidt.chemi.muni.cz/caverdock/
N2 - CaverDock is a software tool for rapid analysis of transport processes in proteins. It models the transportation of a ligand - a substrate, a product, an inhibitor, a co-factor or a co-solvent - from outside environment into the protein active or binding site and vice versa. The input for the calculation is a protein structure in PDB format and a ligand structure in the PDBQ format. The outputs are ligand’s trajectory and energetic profile. CaverDock implements a novel algorithm which is based on molecular docking and is able to produce contiguous ligand trajectory and estimation of a binding energy along the pathway. The current version of CaverDock uses CAVER for pathway identification and heavily modified Autodock Vina as a docking engine. The tool is much faster than molecular dynamic simulations (2-20 min per job), making it suitable even for virtual screening. The software is extremely easy to use as it requires in its minimalistic configuration the setup for AutoDock Vina and geometry of the tunnel.
ER -
FILIPOVIČ, Jiří, Ondřej VÁVRA, Jan PLHÁK, David BEDNÁŘ, Sérgio Manuel MARQUES, Jan BREZOVSKÝ, Luděk MATYSKA and Jiří DAMBORSKÝ. \textit{CaverDock 1.0}. 2017.
|
