Ab Initio Molecular Dynamics Simulations of Aqueous Glycine Solutions: Solvation Structure and Vibrational Spectra

DOI10.1007/978-3-642-13872-0_58MaRDI QIDQ3063799zbMATH OpenOpenAlexFDO

Authors

Publication date 15 December 2010

Published in High Performance Computing in Science and Engineering, Garching/Munich 2009 (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1007/978-3-642-13872-0_58

Mathematics Subject Classification ID

Computational methods for problems pertaining to biology (92-08) Biophysics (92C05)

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Cited in

(5)

• Theoretical Studies of Structures of Vanadate Complexes in Aqueous Solution
• Aqueous solutions: state of the art in ab initio molecular dynamics
• Statistically converged properties of water from ab initio molecular dynamics simulations
• The equivalent potential of water molecules for electronic structure of lysine
• Semiempirical molecular orbital study of glycine solvation and of binding calcium carbonate on glycine polypeptides

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