MBX: A many-body energy and force calculator for data-driven many-body simulations
Riera, Marc, Knight, Christopher, Bull-Vulpe, Ethan F, Zhu, Xuanyu, Agnew, Henry, Smith, Daniel G A, Simmonett, Andrew C, Paesani, Francesco
Published in The Journal of chemical physics (07.08.2023)
Published in The Journal of chemical physics (07.08.2023)
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Journal Article
PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
Abbott, Adam S, Turney, Justin M, Zhang, Boyi, Smith, Daniel G. A, Altarawy, Doaa, Schaefer, Henry F
Published in Journal of chemical theory and computation (13.08.2019)
Published in Journal of chemical theory and computation (13.08.2019)
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Journal Article
Early Voting Changes and Voter Turnout: North Carolina in the 2016 General Election
Walker, Hannah L., Herron, Michael C., Smith, Daniel A.
Published in Political behavior (01.12.2019)
Published in Political behavior (01.12.2019)
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Journal Article
Oncogene-specific activation of tyrosine kinase networks during prostate cancer progression
Drake, Justin M, Graham, Nicholas A, Stoyanova, Tanya, Sedghi, Amir, Goldstein, Andrew S, Cai, Houjian, Smith, Daniel A, Zhang, Hong, Komisopoulou, Evangelia, Huang, Jiaoti, Graeber, Thomas G, Witte, Owen N
Published in Proceedings of the National Academy of Sciences - PNAS (31.01.2012)
Published in Proceedings of the National Academy of Sciences - PNAS (31.01.2012)
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Differential transformation capacity of Src family kinases during the initiation of prostate cancer
Cai, Houjian, Smith, Daniel A, Memarzadeh, Sanaz, Lowell, Clifford A, Cooper, Jonathan A, Witte, Owen N
Published in Proceedings of the National Academy of Sciences - PNAS (19.04.2011)
Published in Proceedings of the National Academy of Sciences - PNAS (19.04.2011)
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Progesterone Receptor Signaling in the Microenvironment of Endometrial Cancer Influences Its Response to Hormonal Therapy
JANZEN, Deanna M, ROSALES, Miguel A, PAIK, Daniel Y, LEE, Daniel S, SMITH, Daniel A, WITTE, Owen N, IRUELA-ARISPE, M. Luisa, MEMARZADEH, Sanaz
Published in Cancer research (Chicago, Ill.) (01.08.2013)
Published in Cancer research (Chicago, Ill.) (01.08.2013)
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Journal Article
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Parrish, Robert M, Burns, Lori A, Smith, Daniel G. A, Simmonett, Andrew C, DePrince, A. Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T. Daniel, Sherrill, C. David
Published in Journal of chemical theory and computation (11.07.2017)
Published in Journal of chemical theory and computation (11.07.2017)
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A Val85Met mutation in melanocortin-1 receptor is associated with reductions in eumelanic pigmentation and cell surface expression in domestic rock pigeons (Columba livia)
Guernsey, Michael W, Ritscher, Lars, Miller, Matthew A, Smith, Daniel A, Schöneberg, Torsten, Shapiro, Michael D
Published in PloS one (15.08.2013)
Published in PloS one (15.08.2013)
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Journal Article
Development and Benchmarking of Open Force Field v1.0.0the Parsley Small-Molecule Force Field
Qiu, Yudong, Smith, Daniel G. A, Boothroyd, Simon, Jang, Hyesu, Hahn, David F, Wagner, Jeffrey, Bannan, Caitlin C, Gokey, Trevor, Lim, Victoria T, Stern, Chaya D, Rizzi, Andrea, Tjanaka, Bryon, Tresadern, Gary, Lucas, Xavier, Shirts, Michael R, Gilson, Michael K, Chodera, John D, Bayly, Christopher I, Mobley, David L, Wang, Lee-Ping
Published in Journal of chemical theory and computation (12.10.2021)
Published in Journal of chemical theory and computation (12.10.2021)
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Journal Article
Getting Folded: Chaperone Proteins in Muscle Development, Maintenance and Disease
Smith, Daniel A., Carland, Carmen R., Guo, Yiming, Bernstein, Sanford I.
Published in Anatomical record (Hoboken, N.J. : 2007) (01.09.2014)
Published in Anatomical record (Hoboken, N.J. : 2007) (01.09.2014)
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Journal Article
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
Krylov, Anna, Windus, Theresa L, Barnes, Taylor, Marin-Rimoldi, Eliseo, Nash, Jessica A, Pritchard, Benjamin, Smith, Daniel G A, Altarawy, Doaa, Saxe, Paul, Clementi, Cecilia, Crawford, T Daniel, Harrison, Robert J, Jha, Shantenu, Pande, Vijay S, Head-Gordon, Teresa
Published in The Journal of chemical physics (14.11.2018)
Published in The Journal of chemical physics (14.11.2018)
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The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
Burns, Lori A, Faver, John C, Zheng, Zheng, Marshall, Michael S, Smith, Daniel G A, Vanommeslaeghe, Kenno, MacKerell, Jr, Alexander D, Merz, Jr, Kenneth M, Sherrill, C David
Published in The Journal of chemical physics (28.10.2017)
Published in The Journal of chemical physics (28.10.2017)
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Journal Article
Driving torsion scans with wavefront propagation
Qiu, Yudong, Smith, Daniel G A, Stern, Chaya D, Feng, Mudong, Jang, Hyesu, Wang, Lee-Ping
Published in The Journal of chemical physics (28.06.2020)
Published in The Journal of chemical physics (28.06.2020)
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