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Volume 9 (1) 2003, 127-135

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

Sarzyńska Joanna, Kulińska K., Kuliński Tadeusz

Institute of Bioorganic Chemistry, Polish Academy of Sciences,
Noskowskiego 12/14, 61-704 Poznań, Poland
e-mail: asias@ibch.poznan.pl

Received:

Rec. 18 November 2003

DOI:   10.12921/cmst.2003.09.01.127-135

OAI:   oai:lib.psnc.pl:545

Abstract:

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.

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