TY - JOUR
T1 - Theoretical and experimental approach on the molecular interactions of the DL-Alanine with an electrolytic environment
AU - Cantero-López, Plinio
AU - Yañez-Osses, Osvaldo
AU - Páez-Meza, Manuel Silvestre
AU - López, Johana E.
AU - Páez-Hernández, Dayán
AU - Arratia-Pérez, Ramiro
N1 - Funding Information:
This work has been supported by the Grants FONDECYT N° 1150629 and 11140294. P. C. L. and O. Y. O. acknowledge CONICYT-PCHA/Doctorado Nacional/2013-63130037 and CONICYT-PCHA/Doctorado Nacional/2014-21140667 for their Ph.D. fellowship. Furthermore, P. C. L acknowledges to Andrés Bello University (internal project DI-712-15/I). The authors thank Córdoba University (Colombia) for the support provided during this research.
Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2017/11/1
Y1 - 2017/11/1
N2 - The molecular interactions that promote the stability of proteins and amino acids in saline solutions is a central topic of molecular biophysics. However, a well-supported molecular picture of the phenomena has not been established yet. In this paper, we studied as model system the mix between DL-Alanine in aqueous solutions of STP (Na2S2O3·5H2O) at different temperatures, from volumetric and viscometric properties. The thermophysical properties obtained indicate the presence of a strong preferential solvation, structure-making action and a possible salt in effect. Quantum chemical calculations and molecular dynamic (MD) simulations provide a new insight to support these arguments.
AB - The molecular interactions that promote the stability of proteins and amino acids in saline solutions is a central topic of molecular biophysics. However, a well-supported molecular picture of the phenomena has not been established yet. In this paper, we studied as model system the mix between DL-Alanine in aqueous solutions of STP (Na2S2O3·5H2O) at different temperatures, from volumetric and viscometric properties. The thermophysical properties obtained indicate the presence of a strong preferential solvation, structure-making action and a possible salt in effect. Quantum chemical calculations and molecular dynamic (MD) simulations provide a new insight to support these arguments.
UR - http://www.scopus.com/inward/record.url?scp=85028978372&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2017.08.067
DO - 10.1016/j.cplett.2017.08.067
M3 - Article
AN - SCOPUS:85028978372
SN - 0009-2614
VL - 687
SP - 73
EP - 84
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -