RNA force field with accuracy comparable to state-of-the-art protein force fields.

ABSTRACT: Molecular dynamics (MD) simulation has become a powerful tool for characterizing at an atomic level of detail the conformational changes undergone by proteins. The application of such simulations to RNA structures, however, has proven more challenging, due in large part to the fact that the physical models ("force fields") available for MD simulations of RNA molecules are substantially less accurate in many respects than those currently available for proteins. Here, we introduce an extensive revision of a widely used RNA force field in which the parameters have been modified, based on quantum mechanical calculations and existing experimental information, to more accurately reflect the fundamental forces that stabilize RNA structures. We evaluate these revised parameters through long-timesc

SUBMITTER: Tan D 

PROVIDER: S-EPMC5816156 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature