Effective fragment potential method: Difference between revisions

Revision as of 00:33, 16 November 2017

Latest revision as of 12:21, 2 February 2024

(11 intermediate revisions by 8 users not shown)

Line 1:

{{Short description|Computational chemistry method}}

{{Orphan|date=May 2016}}

The Effective'''effective Fragmentfragment Potentialpotential (EFP) method''' is a computational approach designed to describe [[intermolecular interactions]] and environmental effects.<ref name="MSG paper">{{cite journal|last1=Gordon|first1=Mark S.|last2=Freitag|first2=Mark A.|last3=Bandyopadhyay|first3=Pradipta|last4=Jensen|first4=Jan H.|last5=Kairys|first5=Visvaldas|last6=Stevens|first6=Walter J.|title=The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry|journal=The Journal of Physical Chemistry A|date=January 2001|volume=105|issue=2|pages=293–307|doi=10.1021/jp002747h|bibcode=2001JPCA..105..293G |url=https://dr.lib.iastate.edu/bitstreams/9bb4a991-d634-4b3c-93d3-7ae7612d9390/download}}</ref> It is a computationally inexpensive means to describe interactions in non-bonded systems.<ref>{{Cite web|url=https://libefp.github.io|title=libefp: The Effective Fragment Potential method|website=libefp.github.io|access-date=2017-11-15}}</ref><ref>{{cite web|title=Q-Chem 4.3 User’sUser's Manual : Effective Fragment Potential Method|url=http://www.q-chem.com/qchem-website/manual/qchem43_manual/sect-efp.html|website=www.q-chem.com}}</ref> It was originally formulated to describe the [[solvent effects]] in complex chemical systems.<ref>{{cite journalbook|last1=Gordon|first1=Mark S.|last2=Slipchenko|first2=Lyudmilla|last3=Li|first3=Hui|last4=Jensen|first4=Jan H.|title=Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions|journal=Annual Reports in Computational Chemistry|date=1 January 2007|volume=3|pages=177–193|url=http://www.sciencedirect.com/science/article/pii/S1574140007030101|publisher=Elsevier|doi=10.1016/S1574-1400(07)03010-1|isbn=9780444530882}}</ref> However,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[[molecular Dynamicsdynamics]] (MD) simulations as well.<ref name="MSG paper"/>

The Effective Fragment Potential (EFP) method is a computational approach designed to describe intermolecular interactions and environmental effects.<ref name="MSG paper">{{cite journal|last1=Gordon|first1=Mark S.|last2=Freitag|first2=Mark A.|last3=Bandyopadhyay|first3=Pradipta|last4=Jensen|first4=Jan H.|last5=Kairys|first5=Visvaldas|last6=Stevens|first6=Walter J.|title=The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry|journal=The Journal of Physical Chemistry A|date=January 2001|volume=105|issue=2|pages=293–307|doi=10.1021/jp002747h}}</ref> It is a computationally inexpensive means to describe interactions in non-bonded systems.<ref>{{Cite web|url=https://libefp.github.io|title=libefp: The Effective Fragment Potential method|website=libefp.github.io|access-date=2017-11-15}}</ref><ref>{{cite web|title=Q-Chem 4.3 User’s Manual : Effective Fragment Potential Method|url=http://www.q-chem.com/qchem-website/manual/qchem43_manual/sect-efp.html|website=www.q-chem.com}}</ref> It was originally formulated to describe the solvent effects in complex chemical systems.<ref>{{cite journal|last1=Gordon|first1=Mark S.|last2=Slipchenko|first2=Lyudmilla|last3=Li|first3=Hui|last4=Jensen|first4=Jan H.|title=Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions|journal=Annual Reports in Computational Chemistry|date=1 January 2007|volume=3|pages=177–193|url=http://www.sciencedirect.com/science/article/pii/S1574140007030101|publisher=Elsevier|doi=10.1016/S1574-1400(07)03010-1}}</ref> However, 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.<ref name="MSG paper"/>

==References==

{{reflistReflist}}

[[Category:Models of computation]]