Imperial College London

DrKimJelfs

Faculty of Natural SciencesDepartment of Chemistry

Senior Lecturer
 
 
 
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Contact

 

+44 (0)20 7594 3438k.jelfs Website

 
 
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Location

 

207AMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Miklitz:2018:10.1021/acs.jcim.8b00490,
author = {Miklitz, M and Jelfs, K},
doi = {10.1021/acs.jcim.8b00490},
journal = {Journal of Chemical Information and Modeling},
pages = {2387--2391},
title = {pywindow: automated structural analysis of molecular pores},
url = {http://dx.doi.org/10.1021/acs.jcim.8b00490},
volume = {58},
year = {2018}
}

RIS format (EndNote, RefMan)

TY  - JOUR
AB - Structural analysis of molecular pores can yield important information on their behavior in solution and in the solid state. We developed pywindow, a python package that enables the automated analysis of structural features of porous molecular materials, such as molecular cages. Our analysis includes the cavity diameter, number of windows, window diameters, and average molecular diameter. Molecular dynamics trajectories of molecular pores can also be analyzed to explore the influence of flexibility. We present the methodology, validation, and application of pywindow for the analysis of molecular pores, metal–organic polyhedra, and some instances of framework materials. pywindow is freely available from github.com/JelfsMaterialsGroup/pywindow.
AU - Miklitz,M
AU - Jelfs,K
DO - 10.1021/acs.jcim.8b00490
EP - 2391
PY - 2018///
SN - 1549-9596
SP - 2387
TI - pywindow: automated structural analysis of molecular pores
T2 - Journal of Chemical Information and Modeling
UR - http://dx.doi.org/10.1021/acs.jcim.8b00490
UR - http://hdl.handle.net/10044/1/63083
VL - 58
ER -