Development of an AMOEBA water model using GEM distributed multipoles
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1702-y |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1702-y | ||
| 245 | 0 | 0 | |a Development of an AMOEBA water model using GEM distributed multipoles |h [Elektronische Daten] |c [Hedieh Torabifard, Oleg Starovoytov, Pengyu Ren, G. Cisneros] |
| 520 | 3 | |a Distributed multipoles obtained from the Gaussian electrostatic model (GEM) have been previously shown to be amenable for use in the AMOEBA force field [JCTC(2012) 12, 5072]. GEM distributed multipoles (GEM-DM) were determined for several systems including water. This previous AMOEBA water model with GEM-DM included only monopoles on the hydrogens and multipoles up to quadrupoles on the oxygen. This model showed good agreement with experiment for several properties at room temperature, but not at higher temperatures. In this contribution, we present the development of an AMOEBA water model using GEM-DM with distributed multipoles for each atomic site up to the quadrupole level. Quantum mechanical energy decomposition analysis has been employed to compare each term of the force field for parametrization. The inclusion of higher-order multipoles on hydrogen atoms is shown to provide better agreement with experiment on a number of properties including liquid density ( $$\rho$$ ρ ), enthalpy of vaporization ( $$\Delta H_\mathrm{vap}$$ Δ H vap ), heat capacity ( $$C_{p}$$ C p ), and self-diffusion coefficient (D) for a range of temperatures. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a AMOEBA |2 nationallicence | |
| 690 | 7 | |a Distributed multipoles |2 nationallicence | |
| 690 | 7 | |a Polarizable force field |2 nationallicence | |
| 690 | 7 | |a Water model |2 nationallicence | |
| 700 | 1 | |a Torabifard |D Hedieh |u Department of Chemistry, Wayne State University, 48202, Detroit, MI, USA |4 aut | |
| 700 | 1 | |a Starovoytov |D Oleg |u Department of Physics, University of Houston, 77204, Houston, TX, USA |4 aut | |
| 700 | 1 | |a Ren |D Pengyu |u Department of Biomedical Engineering, The University of Texas at Austin, 78712, Austin, TX, USA |4 aut | |
| 700 | 1 | |a Cisneros |D G. |u Department of Chemistry, Wayne State University, 48202, Detroit, MI, USA |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/8(2015-08-01), 1-10 |x 1432-881X |q 134:8<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1702-y |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1702-y |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Torabifard |D Hedieh |u Department of Chemistry, Wayne State University, 48202, Detroit, MI, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Starovoytov |D Oleg |u Department of Physics, University of Houston, 77204, Houston, TX, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ren |D Pengyu |u Department of Biomedical Engineering, The University of Texas at Austin, 78712, Austin, TX, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cisneros |D G. |u Department of Chemistry, Wayne State University, 48202, Detroit, MI, USA |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/8(2015-08-01), 1-10 |x 1432-881X |q 134:8<1 |1 2015 |2 134 |o 214 | ||