Work

Lipid14: The Amber Lipid Force Field

Year: 2014

Type: article

Abstract: The AMBER lipid force field has been updated to create Lipid14, allowing tensionless simulation of a number of lipid types with the AMBER MD package. The modular nature of this force field allows numerous combinations of head and tail groups to create different lipid types, enabling the easy insertion of new lipid species. The Lennard-Jones and torsion parameters of both the head and tail groups have been revised and updated partial charges calculated. The force field has been validated by simulating bilayers of six different lipid types for a total of 0.5 μs each without applying a surface tension; with favorable comparison to experiment for properties such as area per lipid, volume per lipid, bilayer thickness, NMR order parameters, scattering data, and lipid lateral diffusion. As the derivation of this force field is consistent with the AMBER development philosophy, Lipid14 is compatible with the AMBER protein, nucleic acid, carbohydrate, and small molecule force fields.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/ct4010307

Authors: Callum J. Dickson, Benjamin D. Madej, Åge A. Skjevik, Robin M. Betz, Knut Teigen, Ian R. Gould, Ross C. Walker

Institutions: Imperial College London, San Diego Supercomputer Center, University of California San Diego, University of Bergen

Language: English

Topic: Lipid Membrane Structure and Behavior

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: National Science Foundation, GlaxoSmithKline, University of California, University of California Institute for Mexico and the United States, Nvidia, Imperial College London, Consejo Nacional de Ciencia y Tecnología, National Institutes of Health, Directorate for Biological Sciences, Engineering and Physical Sciences Research Council, Biotechnology and Biological Sciences Research Council, Science and Technology Facilities Council, National Institute of General Medical Sciences

Awards: Collaborative Research SI2-SSE: Comprehensive Sustained Innovation in Acceleration of Molecular Dynamics Simulation and Analysis on Graphics Processing Units., Collaborative Research SI2-SSE:Sustained Innovation in Acceleration of Molecular Dynamics on Future Computational Environments: Power to the People in the Cloud and on Accelerators, Core capability for Chemistry Research, G8112761570, MOLECULAR BIOPHYSICS TRAINING PROGRAM

OpenAlex ID: W2323104785

FWCI: 21.76

Cites: 108

Cited by: 1,238

Related to: 10