Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

updated theory section #155

Open
wants to merge 1 commit into
base: main
Choose a base branch
from
Open
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
136 changes: 136 additions & 0 deletions paper/alchemical.bib
Original file line number Diff line number Diff line change
Expand Up @@ -4549,4 +4549,140 @@ @article{zwanzig1954hightemperature
file = {/Users/toni_brain/Zotero/storage/SR4C6RM8/GetabsServlet.html},
journal = {J. Chem. Phys.},
number = {8}
}

@article{gilson2007calculation,
title={Calculation of protein-ligand binding affinities},
author={Gilson, Michael K and Zhou, Huan-Xiang},
journal={Annu. Rev. Biophys. Biomol. Struct.},
volume={36},
number={1},
pages={21--42},
doi = {10.1146/annurev.biophys.36.040306.132550},
year={2007},
publisher={Annual Reviews}
}



@InBook{guggenheim1952mixtures504,
author = {Guggenheim, E. A.},
title = {Mixtures},
chapter = {Dilute Solutions},
pages = {89},
publisher = {Oxford},
year = {1952},
}


@book{hill1986statthermo,
title={An introduction to statistical thermodynamics},
author={Hill, Terrell L},
year={1986},
publisher={Dover Publications}
}

@Book{levine2009physicalchemistrybook6ed,
author = {Levine, I. N.},
ALTeditor = {},
title = {Physical Chemistry},
publisher = {McGraw-Hill},
year = {2009},
edition = {6th},
}


@article{mobley2014freesolv,
title={FreeSolv: a database of experimental and calculated hydration free energies, with input files},
author={Mobley, David L and Guthrie, J Peter},
journal={J. Comput. Aided Mol. Des.},
volume={28},
pages={711--720},
year={2014},
publisher={Springer},
doi = {10.1007/s10822-014-9747-x}
}

@article{nicholls2008predicting,
title={Predicting small-molecule solvation free energies: an informal blind test for computational chemistry},
author={Nicholls, Anthony and Mobley, David L and Guthrie, J Peter and Chodera, John D and Bayly, Christopher I and Cooper, Matthew D and Pande, Vijay S},
journal={J. Med. Chem.},
volume={51},
number={4},
pages={769--779},
year={2008},
doi = {10.1021/jm070549+},
publisher={ACS Publications}
}

@article{simonson2016physical,
title={The physical basis of ligand binding},
author={Simonson, Thomas},
journal={In Silico Drug Discovery and Design},
pages={3--43},
year={2016},
publisher={CRC Press}
}

@article{gallicchio2011recentadv,
title={Recent theoretical and computational advances for modeling protein--ligand binding affinities},
author={Gallicchio, Emilio and Levy, Ronald M},
journal={Adv. Prot. Chem. Struct. Biol.},
volume={85},
pages={27--80},
year={2011},
publisher={Elsevier},
doi = {10.1016/B978-0-12-386485-7.00002-8}
}

@InBook{gallicchio2021comppeptsci,
author = {Emilio Gallicchio},
editor = {Thomas Simonson},
title = {Methods in Molecular Biology, Computational Peptide Science: Methods and Protocols},
chapter = {Free Energy-Based Computational Methods for the Study of Protein-Peptide Binding Equilibria},
publisher = {Springer Nature},
year = {2021},
pages = {303-334},
doi = {10.1007/978-1-0716-1855-4_15}
}

@Article{mihailescu2004theory,
Title = {On the theory of noncovalent binding.},
Author = {Mihail Mihailescu and Michael K Gilson},
Journal = {Biophys. J.},
Year = {2004},
Pages = {23--36},
Volume = {87},
doi = {10.1529/biophysj.103.031682}
}

@article{bennaim1984solvation,
title={Solvation thermodynamics of nonionic solutes},
author={Ben-Naim, A and Marcus, Y},
journal={J. Chem. Phys.},
volume={81},
number={4},
pages={2016--2027},
year={1984},
publisher={AIP Publishing}
}

@Article{rouxandsimonson1999solventmodels,
Title = {Implicit Solvent Models},
Author = {Roux, B. and Simonson, T.},
Journal = {Biophys. Chem.},
Year = {1999},
Pages = {1-20},
Volume = {78},
doi = {10.1016/S0301-4622(98)00226-9}
}

@Article{hermans1986freeenergy,
Title = {The free energy of xenon binding to myoglobin from molecular dynamics simulation},
Author = {Jan Hermans and Shankar Subramaniam},
Journal = {Isr. J. Chem.},
Year = {1986},
Pages = {225-227},
Volume = {27},
doi = {10.1002/ijch.198600032}
}
Loading