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Rusu, Victor H; Santos, Denys E. S; Poleto, Marcelo D; Galheigo, Marcelo M; Gomes, Antônio T. A; Verli, Hugo; Soares, Thereza A; Lins, Roberto D
Journal of chemical information and modeling, 12/2020, Letnik: 60, Številka: 12Journal Article
Rotational Profiler provides an analytical algorithm to compute sets of classical torsional dihedral parameters by fitting an empirical energy profile to a reference one that can be obtained experimentally or by quantum-mechanical methods. The resulting profiles are compatible with the functional forms in the most widely used biomolecular force fields (e.g., GROMOS, AMBER, OPLS, and CHARMM). The linear least-squares regression method is used to generate sets of parameters that best satisfy the fitting. Rotational Profiler is free to use, analytical, and force field/package independent. The formalism is herein described, and its usage, in an interactive and automated manner, is made available as a Web server at http://rotprof.lncc.br.
