| dc.contributor.author | Wolf, Maarten G. | |
| dc.contributor.author | Groenhof, Gerrit | |
| dc.date.accessioned | 2014-08-14T12:07:22Z | |
| dc.date.available | 2015-02-05T22:45:05Z | |
| dc.date.issued | 2014 | |
| dc.identifier.citation | Wolf, M. G., & Groenhof, G. (2014). Explicit proton transfer in classical molecular dynamics simulations. <i>Journal of Computational Chemistry</i>, <i>35</i>(8), 657-671. <a href="https://doi.org/10.1002/jcc.23536" target="_blank">https://doi.org/10.1002/jcc.23536</a> | |
| dc.identifier.other | CONVID_23573705 | |
| dc.identifier.other | TUTKAID_61213 | |
| dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/44022 | |
| dc.description.abstract | We present Hydrogen Dynamics (HYDYN), a method that allows explicit proton transfer in classical force field molecular dynamics simulations at thermodynamic equilibrium. HYDYN reproduces the characteristic properties of the excess proton in water, from the special pair dance, to the continuous fluctuation between the limiting Eigen and Zundel complexes, and the water reorientation beyond the first solvation layer. Advantages of HYDYN with respect to existing methods are computational efficiency, microscopic reversibility, and easy parameterization for any force field | fi |
| dc.language.iso | eng | |
| dc.publisher | Jossey Bass, Ed. & Pub. | |
| dc.relation.ispartofseries | Journal of Computational Chemistry | |
| dc.relation.uri | http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1096-987X | |
| dc.subject.other | proton transfer | |
| dc.subject.other | λ-dynamics | |
| dc.subject.other | force field | |
| dc.subject.other | MC | |
| dc.subject.other | excess proton | |
| dc.title | Explicit proton transfer in classical molecular dynamics simulations | |
| dc.type | article | |
| dc.identifier.urn | URN:NBN:fi:jyu-201407312264 | |
| dc.contributor.laitos | Kemian laitos | fi |
| dc.contributor.laitos | Department of Chemistry | en |
| dc.contributor.oppiaine | Epäorgaaninen ja analyyttinen kemia | fi |
| dc.contributor.oppiaine | Nanoscience Center | fi |
| dc.contributor.oppiaine | Inorganic and Analytical Chemistry | en |
| dc.contributor.oppiaine | Nanoscience Center | en |
| dc.type.uri | http://purl.org/eprint/type/JournalArticle | |
| dc.date.updated | 2014-07-31T03:30:04Z | |
| dc.type.coar | http://purl.org/coar/resource_type/c_2df8fbb1 | |
| dc.description.reviewstatus | peerReviewed | |
| dc.format.pagerange | 657-671 | |
| dc.relation.issn | 0192-8651 | |
| dc.relation.numberinseries | 8 | |
| dc.relation.volume | 35 | |
| dc.type.version | acceptedVersion | |
| dc.rights.copyright | © 2014 Wiley Periodicals, Inc. This is a final draft version of the article whose final and definitive form has been published by Wiley Periodicals. | |
| dc.rights.accesslevel | openAccess | fi |
| dc.subject.yso | molekyylidynamiikka | |
| jyx.subject.uri | http://www.yso.fi/onto/yso/p29332 | |
| dc.relation.doi | 10.1002/jcc.23536 | |
| dc.type.okm | A1 | |
