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- Publisher Website: 10.1063/1.1990113
- Scopus: eid_2-s2.0-34548086475
- PMID: 16095339
- WOS: WOS:000230991800002
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Article: Dual-topology/dual-coordinate free-energy simulation using QM/MM force field
Title | Dual-topology/dual-coordinate free-energy simulation using QM/MM force field |
---|---|
Authors | |
Issue Date | 2005 |
Publisher | American Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp |
Citation | The Journal of Chemical Physics, 2005, v. 123 n. 4, article no. 041102 How to Cite? |
Abstract | We have developed a dual-topology/dual-coordinate free-energy simulation method for use with a QM/MM force field. By combining two parallel processes into one alchemical process, we are able to compute the double free-energy difference (delta deltaF) within a single simulation, which eliminates half of the expensive quantum-mechanical simulation in general. The method has been tested in computing the solvation free-energy differences of several molecular pairs and shows close agreement with experimental results. |
Persistent Identifier | http://hdl.handle.net/10722/168136 |
ISSN | 2023 Impact Factor: 3.1 2023 SCImago Journal Rankings: 1.101 |
ISI Accession Number ID |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Hu, H | en_US |
dc.contributor.author | Yang, W | en_US |
dc.date.accessioned | 2012-10-08T03:15:31Z | - |
dc.date.available | 2012-10-08T03:15:31Z | - |
dc.date.issued | 2005 | en_US |
dc.identifier.citation | The Journal of Chemical Physics, 2005, v. 123 n. 4, article no. 041102 | - |
dc.identifier.issn | 0021-9606 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/168136 | - |
dc.description.abstract | We have developed a dual-topology/dual-coordinate free-energy simulation method for use with a QM/MM force field. By combining two parallel processes into one alchemical process, we are able to compute the double free-energy difference (delta deltaF) within a single simulation, which eliminates half of the expensive quantum-mechanical simulation in general. The method has been tested in computing the solvation free-energy differences of several molecular pairs and shows close agreement with experimental results. | en_US |
dc.language | eng | en_US |
dc.publisher | American Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp | en_US |
dc.relation.ispartof | The Journal of chemical physics | en_US |
dc.subject.mesh | Computer Simulation | en_US |
dc.subject.mesh | Models, Chemical | en_US |
dc.subject.mesh | Quantum Theory | en_US |
dc.title | Dual-topology/dual-coordinate free-energy simulation using QM/MM force field | en_US |
dc.type | Article | en_US |
dc.identifier.email | Hu, H:haohu@hku.hk | en_US |
dc.identifier.authority | Hu, H=rp00707 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1063/1.1990113 | - |
dc.identifier.pmid | 16095339 | en_US |
dc.identifier.scopus | eid_2-s2.0-34548086475 | en_US |
dc.identifier.volume | 123 | en_US |
dc.identifier.issue | 4 | en_US |
dc.identifier.spage | article no. 041102 | - |
dc.identifier.epage | article no. 041102 | - |
dc.identifier.isi | WOS:000230991800002 | - |
dc.publisher.place | United States | en_US |
dc.identifier.scopusauthorid | Hu, H=7404097564 | en_US |
dc.identifier.scopusauthorid | Yang, W=7407757509 | en_US |
dc.identifier.issnl | 0021-9606 | - |