TinkerModeller: An Efficient Tool for Building Biological Systems in Tinker Simulations.

ABSTRACT: Polarizable force fields advance our understanding of electrostatic interactions in molecular systems; however, their widespread application is limited by the complexity of required molecular modeling. We here present TinkerModeller (TKM), a versatile software package designed to streamline the construction of biological systems in the Tinker molecular simulation software. The core functionality of TKM lies in its capacity to generate input files for complex molecular systems and facilitate the conversion from classical to polarizable force fields. With a user-friendly, standalone script, TKM provides an intuitive interface that supports users from molecular modeling through to postanalysis, creating a comprehensive platform for molecular dynamics simulations within Tinker. Furthermore, TK

SUBMITTER: Wang X 

PROVIDER: S-EPMC11912192 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature