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QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.
Kim J, Baczewski AT, Beaudet TD, Benali A, Bennett MC, Berrill MA, Blunt NS, Borda EJL, Casula M, Ceperley DM, Chiesa S, Clark BK, Clay RC, Delaney KT, Dewing M, Esler KP, Hao H, Heinonen O, Kent PRC, Krogel JT, Kylänpää I, Li YW, Lopez MG, Luo Y, Malone FD, Martin RM, Mathuriya A, McMinis J, Melton CA, Mitas L, Morales MA, Neuscamman E, Parker WD, Pineda Flores SD, Romero NA, Rubenstein BM, Shea JAR, Shin H, Shulenburger L, Tillack AF, Townsend JP, Tubman NM, Van Der Goetz B, Vincent JE, Yang DC, Yang Y, Zhang S, Zhao L. Kim J, et al. Among authors: tillack af. J Phys Condens Matter. 2018 May 16;30(19):195901. doi: 10.1088/1361-648X/aab9c3. Epub 2018 Mar 27. J Phys Condens Matter. 2018. PMID: 29582782
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search.
Santos-Martins D, Solis-Vasquez L, Tillack AF, Sanner MF, Koch A, Forli S. Santos-Martins D, et al. Among authors: tillack af. J Chem Theory Comput. 2021 Feb 9;17(2):1060-1073. doi: 10.1021/acs.jctc.0c01006. Epub 2021 Jan 6. J Chem Theory Comput. 2021. PMID: 33403848 Free PMC article.
GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research.
LeGrand S, Scheinberg A, Tillack AF, Thavappiragasam M, Vermaas JV, Agarwal R, Larkin J, Poole D, Santos-Martins D, Solis-Vasquez L, Koch A, Forli S, Hernandez O, Smith JC, Sedova A. LeGrand S, et al. Among authors: tillack af. ArXiv [Preprint]. 2020 Jul 6:arXiv:2007.03678v1. ArXiv. 2020. PMID: 32676519 Free PMC article. Preprint.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya A, Agarwal R, Baker M, Baudry J, Bhowmik D, Boehm S, Byler KG, Coates L, Chen SY, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers D, Santos-Martins D, Scheinberg A, Sedova A, Shen S, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: tillack af. ChemRxiv [Preprint]. 2020 Jul 29. doi: 10.26434/chemrxiv.12725465. ChemRxiv. 2020. PMID: 33200117 Free PMC article. Updated. Preprint.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19.
Acharya A, Agarwal R, Baker MB, Baudry J, Bhowmik D, Boehm S, Byler KG, Chen SY, Coates L, Cooper CJ, Demerdash O, Daidone I, Eblen JD, Ellingson S, Forli S, Glaser J, Gumbart JC, Gunnels J, Hernandez O, Irle S, Kneller DW, Kovalevsky A, Larkin J, Lawrence TJ, LeGrand S, Liu SH, Mitchell JC, Park G, Parks JM, Pavlova A, Petridis L, Poole D, Pouchard L, Ramanathan A, Rogers DM, Santos-Martins D, Scheinberg A, Sedova A, Shen Y, Smith JC, Smith MD, Soto C, Tsaris A, Thavappiragasam M, Tillack AF, Vermaas JV, Vuong VQ, Yin J, Yoo S, Zahran M, Zanetti-Polzi L. Acharya A, et al. Among authors: tillack af. J Chem Inf Model. 2020 Dec 28;60(12):5832-5852. doi: 10.1021/acs.jcim.0c01010. Epub 2020 Dec 16. J Chem Inf Model. 2020. PMID: 33326239 Free PMC article.
17 results