The waterEntropy Python package¶
Calculate the entropy of interfacial water molecules from molecular dynamics simulations.
waterEntropy is available at https://github.com/jkalayan/waterEntropy
Related works:
Kalayan J, Chakravorty A, Warwicker J, Henchman RH. Total free energy analysis of fully hydrated proteins., Proteins. (2023); 91(1): 74-90. https://doi.org/10.1002/prot.26411
Kalayan J, Curtis RA, Warwicker J, Henchman RH. Thermodynamic Origin of Differential Excipient-Lysozyme Interactions, Front. Mol. Biosci. 8:689400 (2021). https://doi.org/10.3389/fmolb.2021.689400
Kalayan J and Henchman RH. Convergence behaviour of solvation shells in simulated liquids., Phys. Chem. Chem. Phys., (2021), 23, 4892. https://doi.org/10.1039/D0CP05903J
Ali, H.S., Chakravorty, A., Kalayan, J. et al. Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge., J Comput Aided Mol Des 35, 911–921 (2021). https://doi.org/10.1007/s10822-021-00406-5
Falcioni, F., Kalayan, J. & Henchman, R.H. Energy-entropy prediction of octanol–water logP of SAMPL7 N-acyl sulfonamide bioisosters., J Comput Aided Mol Des 35, 831–840 (2021). https://doi.org/10.1007/s10822-021-00401-w
If you use this package in your research, please cite the following work:
TBD, watch this space.
waterEntropy is released under the MIT license.
Please contact Jas Kalayan jas.kalayan@stfc.ac.uk for information concerning waterEntropy.
Funding¶
Contributors to waterEntropy were supported by:
