Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization
O Rahaman, ACT Van Duin… - The Journal of …, 2011 - ACS Publications
Tautomerization of amino acids between the neutral form (NF) and the zwitterionic form (ZW)
in water has been extensively studied, often using glycine as a model to understand this …
in water has been extensively studied, often using glycine as a model to understand this …
Microsolvation and hydrogen bond interactions in glycine dipeptide: molecular dynamics and density functional theory studies
B Yogeswari, R Kanakaraju, S Boopathi… - Journal of Molecular …, 2012 - Elsevier
Molecular dynamics (MD) simulations were carried out to study the conformational
characteristics of Glycine Dipeptide (GD) in the presence of explicit water molecules for over …
characteristics of Glycine Dipeptide (GD) in the presence of explicit water molecules for over …
Computational treatment of the microsolvation of neutral and zwitterionic forms of alanine
K Chuchev, JJ BelBruno - Journal of Molecular Structure: THEOCHEM, 2008 - Elsevier
B3LYP/6-31++ G** and MP2/6-31++ G**//B3LYP/6-31++ G** calculations are reported for
the structures of neutral alanine–(H2O) n and zwitterionic alanine–(H2O) n clusters where …
the structures of neutral alanine–(H2O) n and zwitterionic alanine–(H2O) n clusters where …
Molecular dynamics and quantum chemical studies on incremental solvation of glycine
B Yogeswari, R Kanakaraju, A Abiram… - Computational and …, 2011 - Elsevier
The conformational analysis of Glycine (Gly) amino acid in the presence of explicit water
molecules is done using Molecular Dynamics (MD) simulation for over 10 ns time scale with …
molecules is done using Molecular Dynamics (MD) simulation for over 10 ns time scale with …
Molecular dynamics and quantum chemical studies of solvent effects on cyclo glycylglycine and glycylalanine dipeptides
B Yogeswari, R Kanakaraju, S Boopathi… - Molecular …, 2013 - Taylor & Francis
Hydrogen bond (H-bond) interactions between the two cyclo dipeptides, cyclo (glycyl-
glycine)(CGG) and cyclo (glycyl-alanine)(CGA), and water have been studied using …
glycine)(CGG) and cyclo (glycyl-alanine)(CGA), and water have been studied using …