Effective fragment potential method

The effective fragment potential (EFP) method is a computational approach designed to describe intermolecular interactions and environmental effects.

[1] It is a computationally inexpensive means to describe interactions in non-bonded systems.[2][3] It was originally formulated to describe the solvent effects in complex chemical systems.[4] But it has undergone vast improvements in the past two decades, and is currently used to represent intermolecular interactions (represented as rigid fragments), and in molecular dynamics (MD) simulations as well.[1]

References

  1. ^ Jump up to:ab Gordon, Mark S.; Freitag, Mark A.; Bandyopadhyay, Pradipta; Jensen, Jan H.; Kairys, Visvaldas; Stevens, Walter J. (January 2001). “The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry”. The Journal of Physical Chemistry A. 105 (2): 293–307. doi:10.1021/jp002747h.
  2. ^“libefp: The Effective Fragment Potential method”. libefp.github.io. Retrieved 2017-11-15.
  3. ^“Q-Chem 4.3 User’s Manual : Effective Fragment Potential Method”. www.q-chem.com.
  4. ^Gordon, Mark S.; Slipchenko, Lyudmilla; Li, Hui; Jensen, Jan H. (1 January 2007). Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions. Annual Reports in Computational Chemistry. 3. Elsevier. pp. 177–193. doi:10.1016/S1574-1400(07)03010-1. ISBN 9780444530882.

Ofer Abarbanel – Executive Profile

Ofer Abarbanel online library

Ofer Abarbanel online library

Ofer Abarbanel online library

Ofer Abarbanel online library