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Creators/Authors contains: "Kurtzman, Tom"

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Application of the alchemical transfer and potential of mean force methods to the SAMPL8 host-guest blinded challenge

https://doi.org/10.1007/s10822-021-00437-y

Azimi, Solmaz; Wu, Joe Z.; Khuttan, Sheenam; Kurtzman, Tom; Deng, Nanjie; Gallicchio, Emilio (January 2022, Journal of Computer-Aided Molecular Design)

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An online repository of solvation thermodynamic and structural maps of SARS-CoV-2 targets

https://doi.org/10.1007/s10822-020-00341-x

Olson, Brian; Cruz, Anthony; Chen, Lieyang; Ghattas, Mossa; Ji, Yeonji; Huang, Kunhui; Ayoub, Steven; Luchko, Tyler; McKay, Daniel J.; Kurtzman, Tom (December 2020, Journal of Computer-Aided Molecular Design)
null (Ed.)
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A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site

https://doi.org/10.1371/journal.pone.0219473

Nguyen, Crystal; Yamazaki, Takeshi; Kovalenko, Andriy; Case, David A.; Gilson, Michael K.; Kurtzman, Tom; Luchko, Tyler (July 2019, PLOS ONE)
Salsbury, Freddie (Ed.)
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Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes

https://doi.org/10.1371/journal.pone.0222902

Pal, Rajat Kumar; Gadhiya, Satishkumar; Ramsey, Steven; Cordone, Pierpaolo; Wickstrom, Lauren; Harding, Wayne W.; Kurtzman, Tom; Gallicchio, Emilio; Soares, Claudio M. (September 2019, PLOS ONE)

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AmberTools

https://doi.org/10.1021/acs.jcim.3c01153

Case, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andrés; Cruzeiro, Vinícius Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Götz, Andreas W.; Gohlke, Holger; et al (October 2023, Journal of Chemical Information and Modeling)