Structural snapshots of NCX_Mj Na+/Ca2+ antiporter from MD simulations of 3Na+, 1Ca2+, apo, 2Na+, and 2H+ bound states, and input/output files. Refined structures of NCX_Mj bound to Ca2+ and Sr2+. Fabrizio Marinelli and José D Faraldo-Gómez, March 2024. Please cite: Marinelli F & Faraldo-Gómez JD. PNAS 2024, in press. Data can be downloaded at https://github.com/Faraldo-Gomez-Lab-at-NIH/NCX_MJ_data/releases/tag/v1
Snapshots of YfkE Ca2+/H+ antiporter from MD simulations of H+-bound state, and input files
Wenchang Zhou and José D Faraldo-Gómez, May 2023
Please cite: Niu W, Zhou W ... Faraldo-Gómez JD & Zheng L, Commmun Biol 2023, in press
The latest release of the force-correction analysis method (FCAM), including documentation and examples, can be downoladed at
https://github.com/FCAM-NIH/FCAM/releases/tag/v1.0.1
Please cite: Marinelli, F. & Faraldo-Gomez JD, J Chem Theory Comput 2021, 17:6775-6788
Halide Ions Force Field for CHARMM36m
Esam A Orabi and José D Faraldo-Gómez, July 2021
Please cite: Orabi EA, Ozturk T, Bernhardt N & Faraldo-Gómez JD, J Chem Theor Comput 2021, 17:6240-6261
Configurations of hDHHC20-pCoA complex observed in MD simulations in seemingly reactive state
Robyn Stix and José D Faraldo-Gómez, September 2021
Please cite: Lee CJ, Stix R ... Faraldo-Gómez JD & Banerjee A, PNAS 2022, 119:e2022050119
Force Field for Hoechst 33342 for CHARMM36
Jodian Brown and José D Faraldo-Gómez, April 2017
Please cite: Debruycker et al, Nat Struct Mol Biol 2020, 27:829-835