Table 1.
Modeling teams with number of models per target, approaches and software used.
| ID | Modeling Team | T1 | T2 | T3 | Polymer Modeling | Ligand Modeling | Ligand Restraints Software | Automati on level | Modeling Software |
|---|---|---|---|---|---|---|---|---|---|
| EM001 | D. Kihara, G. Terashi, D. Sarkar, J. Verburgt | 3 | 2 | 3 | ab initio or optimized | refit or optimized | MD Force Field | partial | Mainmast, Mainmastseg, Rosetta PyMOL, Schrodinger, VMD, Chimera, MDFF |
| EM002 | D. Si, S. Lin, M. Zhao, R. Cao, J. Hou | 3 | 2 | 3 | ab initio or none | refit | Phenix eLBOW | full | DeepTracer, Phenix |
| EM003 | A. Muenks, F. DiMaio | 3 | 2 | 2 | optimized | refit | Phenix eLBOW, Open Babel | partial | Rosetta, Chimera |
| EM004 | J. Cheng, N. Giri | 2 | 2 | 2 | ab initio | refit | PyRosetta | partial | Rosetta, Chimera, DeepTracer |
| EM005 | G. Pintilie, M. Schmid, W. Chiu | 2 | 1 | 1 | none | refit | Phenix eLBOW | partial | Chimera |
| EM006 | M. Baker, C. Hryc | 1 | 1 | 1 | ab initio | refit | Phenix eLBOW | partial | Pathwalker, Phenix |
| EM007 | A. Perez, A. Mondal, R. Esmaeeli, L. Lang | 1 | 1 | 1 | optimized | optimized | PyRosetta, Antechamber, MD Force Field | partial | MELD, Amber, VMD |
| EM008 | P. Emsley | 1 | 1 | 1 | optimized | refit | CCP4 AceDRG | partial | Coot, REFMAC |
| EM009 | N.W. Moriarty, P. V. Afonine, C.J. Schlicksup, O.V. Sobolev | 1 | 1 | 1 | optimized | refit | Phenix eLBOW | partial | Coot, Chimera, ChimeraX, Phenix |
| EM010 | G. Chojnowski | 1 | 1 | 1 | ab initio | refit | CCP4 mon lib | partial | ARP/wARP, ChimeraX, Coot, Isolde, Phenix, doubleHelix |
| EM011 | M. Igaev, H. Grubmuller,. Pohjolainen, A. Vaiana | 1 | 1 | 1 | ab initio | optimized | MD Force Field | partial | Chimera, Modeller, VMD, CDMD |
| EM012 | C. Palmer, R. Nicholls, R. Warshamanage, K. Yamashita, G. Murshudov, P. Bond, S. Hoh, M. Olek, K. Cowtan, A. Joseph, T. Burnley, M. Winn | 1 | 1 | 1 | optimized | refit or optimized | CCP4 AceDRG | partial | CCP-EM, Coot, EMDA, LAFTER, ProSMART, REFMAC, Servalcat |
| EM013 | A. Singharoy, S. Mittal, A. Perez, D. Kihara, M. Shekhar, D. Sarkar, G. Terashi, C. Rowley, R. Esmaeeli, L. Lang, A. Mondal, A. Campbell | 1 | 1 | optimized | refit or optimized | CGENFF | partial | MDFF, CryoFold, MELD | |
| EM014 | W.-C. Kao, C. Hunte | 1 | 1 | optimized | refit | Grade (BUSTER), Phenix eLBOW | manual | ChimeraX, Coot, Isolde, Phenix | |
| EM015 | G. Schröder, L. Schäfer, K. Pothula | 1 | optimized | refit | MD Force Field | partial | CDMD | ||
| EM016 | D. Kumar | 1 | optimized | refit | Phenix eLBOW | partial | Coot, Phenix | ||
| EM017 | S. Weyand, S.C. Vedithi, T. Blundell, S. Brohawn | 1 | optimized | refit | Schrödinger Ligprep | full | Schrödinger | ||
| Totals | 23 | 17 | 21 |