New functionalities in the GROMOS biomolecular simulation software

TitleNew functionalities in the GROMOS biomolecular simulation software
Publication TypeMiscellaneous
Year of Publication2012
AuthorsKunz, A-PE, Allison JR, Geerke DP, Horta BAC, Hünenberger PH, Riniker S, Schmid N, van Gunsteren WF
ISBN Number1096-987X
Keywordscoarse-graining, GROMOS, nonequilibrium dynamics, polarizability, SASA/VOL, switching function
Abstract

Since the most recent description of the functionalities of the GROMOS software for biomolecular simulation in 2005 many new functions have been implemented. In this article, the new functionalities that involve modified forces in a molecular dynamics (MD) simulation are described: the treatment of electronic polarizability, an implicit surface area and internal volume solvation term to calculate interatomic forces, functions for the GROMOS coarse-grained supramolecular force field, a multiplicative switching function for nonbonded interactions, adiabatic decoupling of a number of degrees of freedom with temperature or force scaling to enhance sampling, and nonequilibrium MD to calculate the dielectric permittivity or viscosity. Examples that illustrate the use of these functionalities are given. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012

URLhttp://dx.doi.org/10.1002/jcc.21954

Publications by Jane Allison

Allison, JR, Riniker S, van Gunsteren WF. 2012. Coarse-grained models for the solvents dimethyl sulfoxide, chloroform, and methanol. The Journal of Chemical Physics. 136: 054505-11
Kunz, A-PE, Allison JR, Geerke DP, Horta BAC, Hünenberger PH, Riniker S, Schmid N, van Gunsteren WF. 2012. New functionalities in the GROMOS biomolecular simulation software. Journal of Computational Chemistry. 33: 340-353
Allison, JR, Bergeler M, Hansen N, van Gunsteren WF. 2011. Current computer modeling cannot explain why two highly similar sequences fold into different structures. Biochemistry. 50: 10965-10973
Allison, JR, Boguslawski K, Fraternali F, van Gunsteren WF. 2011. A refined, efficient mean solvation force model that includes the interior volume contribution. The Journal of Physical Chemistry B. 115: 4547-4557
Eichenberger, AP, Allison JR, Dolenc J, Geerke DP, Horta BAC, Meier K, Oostenbrink C, Schmid N, Steiner D, Wang D et al.. 2011. GROMOS++ software for the analysis of biomolecular simulation trajectories. Journal of Chemical Theory and Computation. 7: 3379-3390
Schmid, N, Allison J, Dolenc J, Eichenberger A, Kunz A-P, van Gunsteren W. 2011. Biomolecular structure refinement using the GROMOS simulation software. Journal of Biomolecular NMR. 51: 265-281