PARAMETRIZATION OF 2-AMINOPURINE AND PURINE IN CHARMM ALL-ATOM EMPIRICAL FORCE FIELD*

J. SARZYNSKA, K. KULINSKA, T. KULINSKI
2003 Computational Methods in Science and Technology  
Molecular dynamics simulations based on empirical force fields are commonly used in studies of large and complex biological systems. A new set of force field parameters complementing the CHARMM27 all atom empirical force field for nucleic acid was developed for 2-aminopurine and purine, two nucleobase analogues extensively used to probe the nucleic acids structure and dynamics.
doi:10.12921/cmst.2003.09.01.127-135 fatcat:2qebu67b6bc3bjwfmnemcfy6jq