PEAS: An Application for Autonomous Precision Conformation Sampling.

ABSTRACT: Molecular modeling tools are routinely utilized in computational chemistry and computational biology projects. The ongoing advancements in hardware and software have made modeling diverse chemical systems more accurate and computationally affordable. However, with many software tools available to perform multiple relevant tasks, selecting the best workflow can become daunting in itself. In one of our recent works, we developed a workflow to assign chemical structures to experimental ion mobility mass spectrometry collisional cross-section (CCS) values. This requires multiple steps, including protonation state assignment, relevant conformational search, and conformation similarity filtering, to deliver a manageable workload for downstream quantum mechanical (QM) calculations. To simplify ru

SUBMITTER: Keng M 

PROVIDER: S-EPMC12648651 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature