Name
Title | ||
|---|---|---|
Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics. |
Abstract | ||
|---|---|---|
Simulations using ab initio quantum mechanical charge field molecular dynamics (QMCF MD) and classical molecular dynamics using two-body and three-body potentials were performed to investigate the hydration of the Ca2+ ion at different temperatures. Results from the simulations demonstrate significant effects of temperature on solution dynamics and the corresponding composition and structure of hydrated Ca2+. Substantial increase in ligand exchange events was observed in going from 273.15 K to 368.15 K. resulting in a redistribution of coordination numbers to lower values. The effect of temperature is also visible in a red-shift of the ion-oxygen stretching frequencies, reflecting weakened ligand binding. Even the moderate increase from ambient to body temperature leads to significant changes in the properties of Ca2+ in aqueous environment. (C) 2009 Wiley Periodicals, Inc. J Cowin Chem 31: 1195-1200, 2010 |
Year | DOI | Venue |
|---|---|---|
2010 | 10.1002/jcc.21405 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | DocType | Volume |
calcium,hydration temperature dependence,QMCF MD,classical molecular dynamics | Journal | 31 |
Issue | ISSN | Citations |
6 | 0192-8651 | 0 |
PageRank | References | Authors |
0.34 | 1 | 5 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Len Herald V Lim | 1 | 0 | 1.01 |
| Andreas B Pribil | 2 | 2 | 1.24 |
| Andreas E. Ellmerer | 3 | 0 | 0.34 |
| Bernhard R Randolf | 4 | 7 | 3.45 |
| B M Rode | 5 | 33 | 18.67 |