A Mezoscopic Model of Nucleic Acids. Part 1.
Lagrangian and Quaternion Molecular Dynamics (p. 1097-1108)
This study presents a model for mezoscopic molecular dynamics simulations with objects of different scale and properties e.e. atoms, pseudoatoms, rigid and pseudo-elastic bodies, described by the external coordinates and internal degrees of freedom. The Lagrangian approach is used to derive equations of motion and a quaternion representation is used for the description of the dynamics of rigid and pseudo-elastic molecular elements. Stability of the LQMD algorithm was tested for a 10-base pair deoxynucleotide. The total energy, momentum and angular momentum are conserved for time-steps up to 20 fs.
Witold R. Rudnicki1*
Grzegorz Bakalarski1,2
Bogdan Lesyng1,3
1Interdisciplinary Centre for Mathematical and Computational Modelling
Warsaw University
Pawinskiego 5A
02-106, Warsaw, Poland
2Department of Biophysics
Agricultural University
26/30 Rakowiecka
02-528 Warsaw, Poland
3Department of Biophysics
Warsaw University
Zwirki i Wigury 93
02-089 Warsaw, Poland
*W.Rudnicki@icm.edu.pl