Article (Scientific journals)
Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions
Tkatchenko, Alexandre; Rossi, M.; Blum, V. et al.
2011In Physical Review Letters, 106 (11)
Peer reviewed
 

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Keywords :
Ab initio molecular dynamics simulation; Condensed phasis; Dispersion force; Functional capabilities; Gasphase; Gold standards; Helical structures; Intramolecular interactions; Physiological environment; Polypeptide helices; Quantum-chemical calculation; Thermal stability; Time-scales; Unfolding process; Van der waals; Van Der Waals interactions; Amino acids; Calculations; Density functional theory; Indoor air pollution; Molecular dynamics; Polypeptides; Quantum chemistry; Thermodynamic stability; Van der Waals forces
Abstract :
[en] Folding and unfolding processes are important for the functional capability of polypeptides and proteins. In contrast with a physiological environment (solvated or condensed phases), an in vacuo study provides well-defined "clean room" conditions to analyze the intramolecular interactions that largely control the structure, stability, and folding or unfolding dynamics. Here we show that a proper consideration of van der Waals (vdW) dispersion forces in density-functional theory (DFT) is essential, and a recently developed DFT+vdW approach enables long time-scale ab initio molecular dynamics simulations at an accuracy close to "gold standard" quantum-chemical calculations. The results show that the inclusion of vdW interactions qualitatively changes the conformational landscape of alanine polypeptides, and greatly enhances the thermal stability of helical structures, in agreement with gas-phase experiments. © 2011 American Physical Society.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-79952713158
Author, co-author :
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
Rossi, M.;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
Blum, V.;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
Ireta, J.;  Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, A.P. 55-534, México D. F. 09340, Mexico
Scheffler, M.;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany
External co-authors :
yes
Title :
Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions
Publication date :
2011
Journal title :
Physical Review Letters
ISSN :
0031-9007
Volume :
106
Issue :
11
Peer reviewed :
Peer reviewed
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since 09 March 2016

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