GitHub

A GROMACS implementation of the ClayFF force field

a. A set of FF parameters (.ff Folder) -- Lots built into gromacs, but mainly bio related. See attachment for an example of ClayFF. b. Structure file (.pdb/.gro). c. Topology file (.top) -- links the ...
GitHub

Tutorial_CIF_and_PDB_loading.ipynb

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Nature

Overhauling the PDB

The Brookhaven Protein Data Bank was once a pioneering database, but its organization of structural data is now outdated and in need of an upgrade. Although structural biology was once a leader in ...
C&EN

Discovery and Evaluation of 7-Alkyl-1,5-bis-aryl-pyrazolopyridinones as Highly Potent, Selective, and Orally Efficacious Inhibitors of p38α Mitogen-Activated Protein Kinase ⊥

Amgen Inc., One Amgen Center Drive, Thousand Oaks, California 91320 *To whom correspondence should be addressed. Liping Pettus: Tel 805-447-6964; Fax 805-480-1337; e-mail: [email protected] Article ...
C&EN

Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19

Institute of Pharmaceutical Chemistry, Goethe University Frankfurt, Max-von-Laue-Straße 9, 60438 Frankfurt, Germany Structural Genomics Consortium, Buchman Institute for Molecular Life Science (BMLS), ...