Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3581093
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Funding
- German Research Foundation (DFG) [FOR 618]
- HHMI
- NSF
- National Institutes for Health (NIH)
- CTBP
- NBCR
- NSF Supercomputer Centers
- Direct For Biological Sciences
- Div Of Molecular and Cellular Bioscience [1020765] Funding Source: National Science Foundation
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A biased potential molecular dynamics simulation approach, accelerated molecular dynamics (AMD), has been implemented in the framework of ab initio molecular dynamics for the study of chemical reactions. Using two examples, the double proton transfer reaction in formic acid dimer and the hypothetical adiabatic ring opening and subsequent rearrangement reactions in methylenecyclopropane, it is demonstrated that ab initio AMD can be readily employed to efficiently explore the reactive potential energy surface, allowing the prediction of chemical reactions and the identification of metastable states. An adaptive variant of the AMD method is developed, which additionally affords an accurate representation of both the free-energy surface and the mechanism associated with the chemical reaction of interest and can also provide an estimate of the reaction rate. (C) 2011 American Institute of Physics. [doi:10.1063/1.3581093]
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