{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,9,5]],"date-time":"2024-09-05T16:03:32Z","timestamp":1725552212318},"publisher-location":"Berlin, Heidelberg","reference-count":28,"publisher":"Springer Berlin Heidelberg","isbn-type":[{"type":"print","value":"9783642126581"},{"type":"electronic","value":"9783642126598"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2010]]},"DOI":"10.1007\/978-3-642-12659-8_7","type":"book-chapter","created":{"date-parts":[[2010,4,19]],"date-time":"2010-04-19T11:20:05Z","timestamp":1271676005000},"page":"76-98","source":"Crossref","is-referenced-by-count":1,"title":["The Implementation of Polarizable and Flexible Models in Molecular Dynamics Simulations"],"prefix":"10.1007","author":[{"given":"Shihao","family":"Wang","sequence":"first","affiliation":[]},{"given":"Natalie M.","family":"Cann","sequence":"additional","affiliation":[]}],"member":"297","reference":[{"issue":"13","key":"7_CR1","doi-asserted-by":"publisher","first-page":"1584","DOI":"10.1002\/jcc.20082","volume":"25","author":"A.D. Mackerell","year":"2004","unstructured":"Mackerell, A.D.: Empirical force fields for biological macromolecules: Overview and issues. Journal of Computational Chemistry\u00a025(13), 1584\u20131604 (2004)","journal-title":"Journal of Computational Chemistry"},{"key":"7_CR2","volume-title":"Computer Simulation of Liquids","author":"M.P. Allen","year":"1987","unstructured":"Allen, M.P., Tildesley, D.J.: Computer Simulation of Liquids, 1st edn. Oxford University Press, New York (1987)","edition":"1"},{"issue":"11","key":"7_CR3","doi-asserted-by":"publisher","first-page":"5740","DOI":"10.1063\/1.1587119","volume":"119","author":"M.R. Shirts","year":"2003","unstructured":"Shirts, M.R., Pitera, J.W., Swope, W.C., Pande, V.S.: Extremely precise free energy calculations of amino acid side chain analogs: Comparison of common molecular mechanics force fields for proteins. Journal of Chemical Physics\u00a0119(11), 5740\u20135761 (2003)","journal-title":"Journal of Chemical Physics"},{"issue":"22","key":"7_CR4","doi-asserted-by":"publisher","first-page":"2471","DOI":"10.1103\/PhysRevLett.55.2471","volume":"55","author":"R. Car","year":"1985","unstructured":"Car, R., Parrinello, M.: Unified Approach for Molecular-Dynamics and Density-Functional Theory. Physical Review Letters\u00a055(22), 2471\u20132474 (1985)","journal-title":"Physical Review Letters"},{"key":"7_CR5","doi-asserted-by":"crossref","unstructured":"Spohr, E.: Some recent trends in computer simulations of aqueous double layers. Electrochimica Acta, 23\u201327 (2003)","DOI":"10.1016\/j.electacta.2003.04.002"},{"issue":"44","key":"7_CR6","doi-asserted-by":"publisher","first-page":"16460","DOI":"10.1021\/j100044a039","volume":"99","author":"J.L. Gao","year":"1995","unstructured":"Gao, J.L., Habibollazadeh, D., Shao, L.: A polarizable intermolecular potential function for simulation of liquid alcohols. Journal of Physical Chemistry\u00a099(44), 16460\u201316467 (1995)","journal-title":"Journal of Physical Chemistry"},{"issue":"10","key":"7_CR7","doi-asserted-by":"publisher","first-page":"5185","DOI":"10.1063\/1.1598191","volume":"119","author":"G. Lamoureux","year":"2003","unstructured":"Lamoureux, G., MacKerell, A.D., Roux, B.: A simple polarizable model of water based on classical Drude oscillators. Journal of Chemical Physics\u00a0119(10), 5185\u20135197 (2003)","journal-title":"Journal of Chemical Physics"},{"issue":"6","key":"7_CR8","doi-asserted-by":"publisher","first-page":"3025","DOI":"10.1063\/1.1589749","volume":"119","author":"G. Lamoureux","year":"2003","unstructured":"Lamoureux, G., Roux, B.: Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm. Journal of Chemical Physics\u00a0119(6), 3025\u20133039 (2003)","journal-title":"Journal of Chemical Physics"},{"issue":"14","key":"7_CR9","doi-asserted-by":"publisher","first-page":"6705","DOI":"10.1021\/jp045438q","volume":"109","author":"S.Y. Noskov","year":"2005","unstructured":"Noskov, S.Y., Lamoureux, G., Roux, B.: Molecular dynamics study of hydration in ethanol-water mixtures using a polarizable force field. Journal of Physical Chemistry B\u00a0109(14), 6705\u20136713 (2005)","journal-title":"Journal of Physical Chemistry B"},{"issue":"7","key":"7_CR10","doi-asserted-by":"publisher","first-page":"6141","DOI":"10.1063\/1.468398","volume":"101","author":"S.W. Rick","year":"1994","unstructured":"Rick, S.W., Stuart, S.J., Berne, B.J.: Dynamical fluctuating charge force-fields - Application to liquid water. Journal of Chemical Physics\u00a0101(7), 6141\u20136156 (1994)","journal-title":"Journal of Chemical Physics"},{"issue":"11","key":"7_CR11","doi-asserted-by":"publisher","first-page":"4742","DOI":"10.1063\/1.472313","volume":"105","author":"I.M. Svishchev","year":"1996","unstructured":"Svishchev, I.M., Kusalik, P.G., Wang, J., Boyd, R.J.: Polarizable point-charge model for water: Results under normal and extreme conditions. Journal of Chemical Physics\u00a0105(11), 4742\u20134750 (1996)","journal-title":"Journal of Chemical Physics"},{"issue":"19","key":"7_CR12","doi-asserted-by":"publisher","first-page":"8267","DOI":"10.1063\/1.481432","volume":"112","author":"P. Cicu","year":"2000","unstructured":"Cicu, P., Demontis, P., Spanu, S., Suffritti, G.B., Tilocca, A.: Electric-field-dependent empirical potentials for molecules and crystals: A first application to flexible water molecule adsorbed in zeolites. Journal of Chemical Physics\u00a0112(19), 8267\u20138278 (2000)","journal-title":"Journal of Chemical Physics"},{"issue":"21","key":"7_CR13","doi-asserted-by":"publisher","first-page":"214502","DOI":"10.1063\/1.2730837","volume":"126","author":"S.H. Wang","year":"2007","unstructured":"Wang, S.H., Cann, N.M.: Polarizable and flexible model for ethanol. Journal of Chemical Physics\u00a0126(21), 214502 (2007)","journal-title":"Journal of Chemical Physics"},{"issue":"2","key":"7_CR14","doi-asserted-by":"publisher","first-page":"105","DOI":"10.1023\/A:1015748330357","volume":"13","author":"P. Politzer","year":"2002","unstructured":"Politzer, P., Boyd, S.: Molecular dynamics simulations of energetic solids. Structural Chemistry\u00a013(2), 105\u2013113 (2002)","journal-title":"Structural Chemistry"},{"issue":"3","key":"7_CR15","doi-asserted-by":"publisher","first-page":"765","DOI":"10.1021\/ja00315a051","volume":"106","author":"S.J. Weiner","year":"1984","unstructured":"Weiner, S.J., Kollman, P.A., Case, D.A., Singh, U.C., Ghio, C., Alagona, G., Profeta, S., Weiner, P.: A New Force-Field for Molecular Mechanical Simulation of Nucleic-Acids and Proteins. Journal of the American Chemical Society\u00a0106(3), 765\u2013784 (1984)","journal-title":"Journal of the American Chemical Society"},{"issue":"1","key":"7_CR16","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/0009-2614(75)85513-8","volume":"30","author":"J.P. Ryckaert","year":"1975","unstructured":"Ryckaert, J.P., Bellemans, A.: Molecular-Dynamics of Liquid Normal-Butane Near its Boiling-Point. Chemical Physics Letters\u00a030(1), 123\u2013125 (1975)","journal-title":"Chemical Physics Letters"},{"issue":"8","key":"7_CR17","doi-asserted-by":"publisher","first-page":"3358","DOI":"10.1021\/j100161a070","volume":"95","author":"A.K. Rappe","year":"1991","unstructured":"Rappe, A.K., Goddard, W.A.: Charge Equilibration for Molecular-Dynamics Simulations. Journal of Physical Chemistry\u00a095(8), 3358\u20133363 (1991)","journal-title":"Journal of Physical Chemistry"},{"issue":"1","key":"7_CR18","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/jcc.10355","volume":"25","author":"S. Patel","year":"2004","unstructured":"Patel, S., Brooks, C.L.: CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations. Journal of Computational Chemistry\u00a025(1), 1\u201315 (2004)","journal-title":"Journal of Computational Chemistry"},{"issue":"7","key":"7_CR19","doi-asserted-by":"publisher","first-page":"1276","DOI":"10.1021\/j100398a015","volume":"90","author":"W.L. Jorgensen","year":"1986","unstructured":"Jorgensen, W.L.: Optimized Iintermolecular Potential Functions for Liquid Alcohols. Journal of Physical Chemistry\u00a090(7), 1276\u20131284 (1986)","journal-title":"Journal of Physical Chemistry"},{"issue":"7","key":"7_CR20","doi-asserted-by":"publisher","first-page":"3155","DOI":"10.1063\/1.479595","volume":"111","author":"I.C. Yeh","year":"1999","unstructured":"Yeh, I.C., Berkowitz, M.L.: Ewald summation for systems with slab geometry. Journal of Chemical Physics\u00a0111(7), 3155\u20133162 (1999)","journal-title":"Journal of Chemical Physics"},{"issue":"3","key":"7_CR21","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","volume":"31","author":"W.G. Hoover","year":"1985","unstructured":"Hoover, W.G.: Canonical dynamics \u2013 equilibrium phase-space distributions. Physical Review A\u00a031(3), 1695\u20131697 (1985)","journal-title":"Physical Review A"},{"issue":"1","key":"7_CR22","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","author":"S. Nose","year":"1984","unstructured":"Nose, S.: A unified formulation of the constant temperature molecular-dynamics methods. Journal of Chemical Physics\u00a081(1), 511\u2013519 (1984)","journal-title":"Journal of Chemical Physics"},{"issue":"3","key":"7_CR23","doi-asserted-by":"publisher","first-page":"1990","DOI":"10.1063\/1.463137","volume":"97","author":"M. Tuckerman","year":"1992","unstructured":"Tuckerman, M., Berne, B.J., Martyna, G.J.: Reversible multiple time scale molecular-dynamics. Journal of Chemical Physics\u00a097(3), 1990\u20132001 (1992)","journal-title":"Journal of Chemical Physics"},{"issue":"1","key":"7_CR24","doi-asserted-by":"publisher","first-page":"24","DOI":"10.1016\/0021-9991(83)90014-1","volume":"52","author":"H.C. Andersen","year":"1983","unstructured":"Andersen, H.C.: Rattle- A Velocity Version of the Shake Algorithm for Molecular-Dynamics Calculations. Journal of Computational Physics\u00a052(1), 24\u201334 (1983)","journal-title":"Journal of Computational Physics"},{"issue":"1","key":"7_CR25","doi-asserted-by":"publisher","first-page":"67","DOI":"10.1016\/0010-4655(93)90107-N","volume":"74","author":"D. Brown","year":"1993","unstructured":"Brown, D., Clarke, J.H.R., Okuda, M., Yamazaki, T.: A Domain Decomposition Parallelization Strategy for Molecular-Dynamics Simulations on Distributed Memory Machines. Computer Physics Communications\u00a074(1), 67\u201380 (1993)","journal-title":"Computer Physics Communications"},{"issue":"1","key":"7_CR26","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1016\/j.cpc.2005.03.111","volume":"170","author":"D.R. Mason","year":"2005","unstructured":"Mason, D.R.: Faster neighbour list generation using a novel lattice vector representation. Computer Physics Communications\u00a0170(1), 31\u201341 (2005)","journal-title":"Computer Physics Communications"},{"issue":"1","key":"7_CR27","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0167-7977(88)90014-7","volume":"9","author":"D.C. Rapaport","year":"1988","unstructured":"Rapaport, D.C.: Large-Scale Molecular-Dynamics Simulation Using Vector and Parallel Computers. Computer Physics Reports\u00a09(1), 1\u201353 (1988)","journal-title":"Computer Physics Reports"},{"key":"7_CR28","unstructured":"Cressman, E., Das, B., Dunford, J., Pecheanu, R., Huh, Y., Nita, S., Paci, I., Zhao, C., Wang, S., Cann, N.M.: MCMD program (unpublished)"}],"container-title":["Lecture Notes in Computer Science","High Performance Computing Systems and Applications"],"original-title":[],"link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/978-3-642-12659-8_7.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,4,30]],"date-time":"2021-04-30T11:44:36Z","timestamp":1619783076000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/978-3-642-12659-8_7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010]]},"ISBN":["9783642126581","9783642126598"],"references-count":28,"URL":"https:\/\/doi.org\/10.1007\/978-3-642-12659-8_7","relation":{},"ISSN":["0302-9743","1611-3349"],"issn-type":[{"type":"print","value":"0302-9743"},{"type":"electronic","value":"1611-3349"}],"subject":[],"published":{"date-parts":[[2010]]}}}