Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 181, Issue 11, Pages 1896-1905Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2010.07.022
Keywords
Brownian dynamics; Protein association; Software; Diffusion; Kinetics
Funding
- National Institutes of Health
- National Science Foundation
- Howard Hughes Medical Institute
- Center for Theoretical Biological Physics at UCSD
- National Biomedical Computational Resource
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A new software package, Browndye, is presented for simulating the diffusional encounter of two large biological molecules. It can be used to estimate second-order rate constants and encounter probabilities, and to explore reaction trajectories. Browndye builds upon previous knowledge and algorithms from software packages such as UHBD, SDA, and Macrodox, while implementing algorithms that scale to larger systems. Program summary Program title: Browndye Catalogue identifier: AEGT_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEGT_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: MIT license, included in distribution No. of lines in distributed program, including test data, etc.: 143 618 No. of bytes in distributed program, including test data, etc.: 1 067 861 Distribution format: tar.gz Programming language: C++, OCaml (http://caml.inria.fr/) Computer: PC, Workstation, Cluster Operating system: Linux Has the code been vectorised or parallelized?: Yes. Runs on multiple processors with shared memory using pthreads RAM: Depends linearly on size of physical system Classification: 3 External routines: uses the output of APBS [1] (http://www.poissonboltzmann.org/apbs/) as input. APBS must be obtained and installed separately. Expat 2.0.1, CLAPACK, ocaml-expat, Mersenne Twister. These are included in the Browndye distribution. Nature of problem: Exploration and determination of rate constants of bimolecular interactions involving large biological molecules. Solution method: Brownian dynamics with electrostatic, excluded volume, van der Waals, and desolvation forces. Running time: Depends linearly on size of physical system and quadratically on precision of results. The included example executes in a few minutes. References: [1] N. Baker, D. Sept, S. Joseph, M. Hoist, J. McCammon, Electrostatics of nanosystems: Application to microtubules and the ribosome, Proc. Natl. Acad. Sci. USA 98 (18) (2001) 10037-10041. (C) 2010 Elsevier B.V. All rights reserved.
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