Additive CHARMM36 Force Field for Nonstandard Amino Acids.

ABSTRACT: Nonstandard amino acids are both abundant in nature, where they play a key role in various cellular processes, and can be synthesized in laboratories, for example, for the manufacture of a range of pharmaceutical agents. In this work, we have extended the additive all-atom CHARMM36 and CHARMM General force field (CGenFF) to a large set of 333 nonstandard amino acids. These include both amino acids with nonstandard side chains, such as post-translationally modified and artificial amino acids, as well as amino acids with modified backbone groups, such as chromophores composed of several amino acids. Model compounds representative of the nonstandard amino acids were parametrized for protonation states that are likely at the physiological pH of 7 and, for some more common residues, in both d-

SUBMITTER: Croitoru A 

PROVIDER: S-EPMC8207570 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature