Universal short-range ab initio atom-atom potentials for interaction energy contributions with an optimal repulsion functional form
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2729-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2729-7 | ||
| 245 | 0 | 0 | |a Universal short-range ab initio atom-atom potentials for interaction energy contributions with an optimal repulsion functional form |h [Elektronische Daten] |c [Jan Konieczny, W. Sokalski] |
| 520 | 3 | |a The repulsion term in conventional force fields constitutes a major source of error. Assuming that this could originate from a too simple analytical functional form, we analyzed various analytical functions using ab initio exchange component values as a reference and obtained (α + β R −1)exp(−γ R) as the optimal form to represent the repulsion term. Universal exchange, delocalization, and electrostatic penetration potentials approximating the corresponding interaction energy components defined within hybrid variation-perturbation theory (HVPT) were derived using as a reference a training set of 660 biomolecular complexes. The electrostatic multipole term was calculated using cumulative atomic multipole moments, whereas correlation contribution including dispersion term and first-order correlation correction was estimated from nonempirical D a s functions derived by Pernal et al. The resulting non-empirical atom-atom potentials (NEAAP) were tested for several urokinase-inhibitor complexes yielding improved docking results. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Intermolecular interactions |2 nationallicence | |
| 690 | 7 | |a Nonempirical potentials |2 nationallicence | |
| 690 | 7 | |a Exchange repulsion |2 nationallicence | |
| 690 | 7 | |a Optimal analytical function |2 nationallicence | |
| 700 | 1 | |a Konieczny |D Jan |u Department of Chemistry K1/W3, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland |4 aut | |
| 700 | 1 | |a Sokalski |D W. |u Department of Chemistry K1/W3, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-10 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2729-7 |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/s00894-015-2729-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Konieczny |D Jan |u Department of Chemistry K1/W3, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sokalski |D W. |u Department of Chemistry K1/W3, Wrocław University of Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/8(2015-08-01), 1-10 |x 1610-2940 |q 21:8<1 |1 2015 |2 21 |o 894 | ||