SIMUFLEX: Algorithms and Tools for Simulation of the Conformation and Dynamics of Flexible Molecules and Nanoparticles in Dilute Solution

• Published in: Journal of chemical theory and computation Vol. 5; no. 10; pp. 2606 - 2618
• Main Authors: de la Torre, José García, Hernández Cifre, José G, Ortega, Álvaro, Schmidt, Ricardo Rodríguez, Fernandes, Miguel X, Pérez Sánchez, Horacio E, Pamies, R
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 13.10.2009
• Subjects: Dynamics
• ISSN: 1549-9618; 1549-9626
• DOI: 10.1021/ct900269n

A computer programs suite, SIMUFLEX, has been constructed for the calculation of solution properties of flexible macromolecules modeled as bead-and-connector models of arbitrary topology. The suite consists mainly of two independent programs, BROWFLEX that generates the macromolecular trajectory by using the Brownian dynamics technique and ANAFLEX that analyzes that trajectory to get solution properties of the macromolecule. In this paper, we describe theoretical aspects about the macromolecular model and the Brownian dynamics algorithm used and describe some of the numerous properties that can be evaluated. In order to provide examples of the application of the methodology, we present simulations of dynamic properties of DNA with length ranging from 10 to 105 base pairs. SIMUFLEX is able to run simulations with more or less coarse-grained models, thus enabling such multiple-scale studies.