research

research

Current Research

    I use Structure Based Drug Design to rationally discover better therapeutics.

    Listen to an interview about modern drug design that aired on Modern Tek News.

    Watch an interview about Computational Drug Discovery for Cancer-Related G Protein Coupled Receptor CXCR4.

Publications

      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 (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