CHARMM-GUI PDB Reader and Manipulator: Covalent Ligand Modeling and Simulation.

ABSTRACT: Molecular modeling and simulation serve an important role in exploring biological functions of proteins at the molecular level, which is complementary to experiments. CHARMM-GUI (https://www.charmm-gui.org) is a web-based graphical user interface that generates complex molecular simulation systems and input files, and we have been continuously developing and expanding its functionalities to facilitate various complex molecular modeling and make molecular dynamics simulations more accessible to the scientific community. Currently, covalent drug discovery emerges as a popular and important field. Covalent drug forms a chemical bond with specific residues on the target protein, and it has advantages in potency for its prolonged inhibition effects. Even though there are higher demands in model

SUBMITTER: Kong L 

PROVIDER: S-EPMC11377865 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature