期刊
MOLECULAR SIMULATION
卷 38, 期 8-9, 页码 671-681出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2012.671942
关键词
molecular simulation; anomalies; mapping; force field development; coarse graining
资金
- National Institute of Arthritis and Muscoskeletal and Skin Diseases [R01 AR057886-01]
- Office of Science of the Department of Energy [DE-AC02-05CH112-1]
- National Science Foundation [MCB080117N]
- NATIONAL INSTITUTE OF ARTHRITIS AND MUSCULOSKELETAL AND SKIN DISEASES [R01AR057886, R21AR053270] Funding Source: NIH RePORTER
Coarse-grained (CG) models have proven to be very effective tools in the study of phenomena or systems involving large time-and length-scales. By decreasing the degrees of freedom in the system and using softer interactions than seen in atomistic models, larger time steps can be used and much longer simulation times can be studied. CG simulations are widely used to study systems of biological importance that are beyond the reach of atomistic simulation, necessitating a computationally efficient and accurate CG model for water. In this review, we discuss the methods used for developing CG water models and the relative advantages and disadvantages of the resulting models. In general, CG water models differ with regard to how many waters each CG group or bead represents, whether analytical or tabular potentials have been used to describe the interactions, and how the model incorporates electrostatic interactions. How the models are parameterised, which typically depends on their application, is also discussed.
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