Wednesday, 28-10-2015
Molecular mechanical simulation of halogen bond is now possible using AMBER Force Field. An extra-point of charge can be used to represent the sigma-hole on the halogen atom. This approach, called Positive Extra-Point (PEP), was developed by M. Ibrahim.
The required parameters for the extra-point are given below and the frcmod file can be downloaded, see the attached file.
* This material is reproduced with permission of John Wiley & Sons, Inc.
* The material is taken from: Ibrahim, M. A. A., Molecular mechanical study of halogen bonding in drug discovery. Journal of Computational Chemistry 2011, 32 (12), 2564-2574. (DOI: 10.1002/jcc.21836)
* The material is taken from: Ibrahim, M. A. A., Molecular mechanical study of halogen bonding in drug discovery. Journal of Computational Chemistry 2011, 32 (12), 2564-2574. (DOI: 10.1002/jcc.21836)
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