Current Research

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      DR Weiss, J Karpiak, XP Huang, MF Sassanno, J Lyu, BL Roth, BK Shoichet; Selectivity Challenges in Docking Screens for GPCR Targets and Antitargets Journal of medicinal chemistry 61 (15), 6830-6845 (2018)

      M Korczynska, MJ Clark, C Valant, J Xu, E Von Moo, S Albold, DR Weiss,...,RK Sunahara ; Structure-based discovery of selective positive allosteric modulators of antagonists for the M2 muscarinic acetylcholine receptor Proceedings of the National Academy of Sciences 115 (10) E2419-E2428 (2018)

      DR Weiss, A Bortolato, B Tehan, JS Mason; GPCR-Bench: A Benchmarking Set and Practitioners’ Guide for G Protein-Coupled Receptor Docking Journal of chemical information and modeling 56 (4),642-651 (2016)

      A Bortolato, F Deflorian, DR Weiss, JS Mason; Decoding the Role of Water Dynamics in Ligand–Protein Unbinding: CRF1R as a Test Case Journal of chemical information and modeling 55 (9), 1857-1866 (2015)

      Bennet, KA; Dore, AS, Christopher, JA; Weiss, DR; Marshall, FH; Structures of mGluRs shed light on the challenges of drug development of allosteric modulators Current Opinion in Pharmacology 20:1-7 (2015)

      K Harpsøe, V Isberg, B Tehan, DR Weiss, A Arsova, FH Marshall, H Bräuner-Osborne, DE Gloriam; Selective Negative Allosteric Modulation Of Metabotropic Glutamate Receptors–A Structural Perspective of Ligands and Mutants Scientific reports 5: 13869 (2015)

      Silva, DA; Weiss, DR; Avila, FD; Da, LT; Levitt, M; Wang, D; Huang, X; Millisecond dynamics of RNA polymerase II translocation at atomic resolution Proceedings of the National Academy of Sciences 111 (21) : 7665-7670 (2014)

      Weiss, DR; Koehl, P; Morphing Methods to Visualize Coarse-Grained Protein Dynamics Protein Dynamics : 271-282 (2014)

      Coleman, RG; Sterling, T; Weiss, DR; SAMPL4 & DOCK3. 7: lessons for automated docking procedures Journal of Computer-Aided Molecular Design : 41883 (2014)

      Weiss, DR*; Ahn, SK*; Sassano, MF; Kleist, A; Zhu, X; Strachan, R; Roth, BL; Lefkowitz, RJ; Shoichet, BK; Conformation Guides Molecular Efficacy in Docking Screens of Activated β-2 Adrenergic G Protein Coupled Receptor ACS chemical biology (8) : 1018-1026 (2013) *equal contributors

      Kruse, AC*; Weiss, DR*; Rossi, M; Hu, J; Hu, K; Eitel, K; Gmeiner, P; Wess, J; Kobilka, BK; Shoichet, BK; Muscarinic Receptors as Model Targets and Antitargets for Structure-Based Ligand Discovery Molecular pharmacology (84) : 528-540 (2013) *equal contributors

      Mason, JS*; Bortolato, A*; Weiss, DR*; Deflorian, F; Tehan, B; Marshall, FH; High end GPCR design: crafted ligand design and druggability analysis using protein structure, lipophilic hotspots and explicit water networks In Silico Pharmacology (1) : 23 (2013) *equal contributors

      Mysinger, MM*; Weiss, DR*; Ziarek, JJ*; Gravel, S; Doak, AK; Karpiak, J; Heveker, N; Shoichet, BK; Volkman, BF; Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4 Proceedings of the National Academy of Sciences (109) : 5517-5522 (2012) *equal contributors

      Bray, JK; Weiss, DR; Levitt, M; Optimized Torsion-Angle Normal Modes Reproduce Conformational Changes More Accurately Than Cartesian Modes Biophysical journal (101) : 2966 (2011)

   Huang, X; Wang, D; Weiss, DR; Bushnell, DA; Kornberg, RD; Levitt, M; RNA polymerase II trigger loop residues stabilize and position the incoming nucleotide triphosphate in transcription Proceedings of the National Academy of Sciences (107) : 15745-15750 (2010)

   Weiss, DR; Levitt, M; Can morphing methods predict intermediate structures? Journal of molecular biology (385) : 665-674 (2009)

   Weiss, DR; Raschke, TM; Levitt, M; How hydrophobic buckminsterfullerene affects surrounding water structure The Journal of Physical Chemistry B (112) : 2981-2990 (2008)

* All manuscripts in press and in preparation can be viewed as PDF on request