Guidelines for the analysis of free energy calculations
Klimovich, Pavel V., Shirts, Michael R., Mobley, David L.
Published in Journal of computer-aided molecular design (01.05.2015)
Published in Journal of computer-aided molecular design (01.05.2015)
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FreeSolv: a database of experimental and calculated hydration free energies, with input files
Mobley, David L., Guthrie, J. Peter
Published in Journal of computer-aided molecular design (01.07.2014)
Published in Journal of computer-aided molecular design (01.07.2014)
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Journal Article
Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry
Cremer, Paul S., Flood, Amar H., Gibb, Bruce C., Mobley, David L.
Published in Nature chemistry (01.01.2018)
Published in Nature chemistry (01.01.2018)
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Journal Article
Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects
Rocklin, Gabriel J, Mobley, David L, Dill, Ken A, Hünenberger, Philippe H
Published in The Journal of chemical physics (14.11.2013)
Published in The Journal of chemical physics (14.11.2013)
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Journal Article
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
Wang, Lingle, Wu, Yujie, Deng, Yuqing, Kim, Byungchan, Pierce, Levi, Krilov, Goran, Lupyan, Dmitry, Robinson, Shaughnessy, Dahlgren, Markus K, Greenwood, Jeremy, Romero, Donna L, Masse, Craig, Knight, Jennifer L, Steinbrecher, Thomas, Beuming, Thijs, Damm, Wolfgang, Harder, Ed, Sherman, Woody, Brewer, Mark, Wester, Ron, Murcko, Mark, Frye, Leah, Farid, Ramy, Lin, Teng, Mobley, David L, Jorgensen, William L, Berne, Bruce J, Friesner, Richard A, Abel, Robert
Published in Journal of the American Chemical Society (25.02.2015)
Published in Journal of the American Chemical Society (25.02.2015)
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Journal Article
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
Shirts, Michael R., Klein, Christoph, Swails, Jason M., Yin, Jian, Gilson, Michael K., Mobley, David L., Case, David A., Zhong, Ellen D.
Published in Journal of computer-aided molecular design (01.01.2017)
Published in Journal of computer-aided molecular design (01.01.2017)
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Journal Article
An overview of the SAMPL8 host–guest binding challenge
Amezcua, Martin, Setiadi, Jeffry, Ge, Yunhui, Mobley, David L.
Published in Journal of computer-aided molecular design (01.10.2022)
Published in Journal of computer-aided molecular design (01.10.2022)
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Journal Article
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough
Pitman, Mary, Hahn, David F., Tresadern, Gary, Mobley, David L.
Published in Journal of chemical information and modeling (27.03.2023)
Published in Journal of chemical information and modeling (27.03.2023)
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Journal Article
Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design
Gapsys, Vytautas, Hahn, David F, Tresadern, Gary, Mobley, David L, Rampp, Markus, de Groot, Bert L
Published in Journal of chemical information and modeling (14.03.2022)
Published in Journal of chemical information and modeling (14.03.2022)
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