Conformations of the Glycine Tripeptide Analog Ac-Gly-Gly-NHMe: A Computational Study Including Aqueous Solvation Effects.

2012 ◽  
Vol 116 (5) ◽  
pp. 1396-1408 ◽  
Author(s):  
Rex E. Atwood ◽  
Joseph J. Urban
Keyword(s):  
Computational Study ◽  
Solvation Effects ◽  
Aqueous Solvation

Computational Study on Compound I Redox-Active Species in Horseradish Peroxydase Enzyme: Conformational Fluctuations and Solvation Effects

2010 ◽  
Vol 114 (20) ◽  
pp. 6817-6824 ◽  
Author(s):  
Costantino Zazza ◽  
Amedeo Palma ◽  
Nico Sanna ◽  
Simone Tatoli ◽  
Massimiliano Aschi
Keyword(s):  
Computational Study ◽  
Active Species ◽  
Compound I ◽  
Solvation Effects ◽  
Redox Active

Computational Study of Aqueous Solvation of Vanadium (V) Complexes

2018 ◽  
pp. 147-156
Author(s):  
Francisco J. Melendez ◽  
María Eugenia Castro ◽  
Jose Manuel Perez-Aguilar ◽  
Norma A. Caballero ◽  
Lisset Noriega ◽  
...  
Keyword(s):  
Computational Study ◽  
Aqueous Solvation

A Computational Study of the Role of Solvation Effects in Reverse Turn Formation in the Tetrapeptides APGD and APGN

1997 ◽  
Vol 119 (21) ◽  
pp. 4964-4971 ◽  
Author(s):  
Donald Bashford ◽  
David A. Case ◽  
Chris Choi ◽  
Garry P. Gippert
Keyword(s):  
Computational Study ◽  
Solvation Effects ◽  
Reverse Turn

scholarly journals Dependency of solvation effects on metal identity in surface reactions

2020 ◽  
Vol 3 (1) ◽  
Author(s):  
Mehdi Zare ◽  
Mohammad Saleheen ◽  
Subrata Kumar Kundu ◽  
Andreas Heyden
Keyword(s):  
Solvent Effects ◽  
Metal Surfaces ◽  
Surface Reactions ◽  
Reaction System ◽  
Free Energies ◽  
Solvent Interactions ◽  
Solvation Effects ◽  
Aqueous Solvent ◽  
Aqueous Solvation ◽  
Explicit Solvation

AbstractSolvent interactions with adsorbed moieties involved in surface reactions are often believed to be similar for different metal surfaces. However, solvents alter the electronic structures of surface atoms, which in turn affects their interaction with adsorbed moieties. To reveal the importance of metal identity on aqueous solvent effects in heterogeneous catalysis, we studied solvent effects on the activation free energies of the O–H and C–H bond cleavages of ethylene glycol over the (111) facet of six transition metals (Ni, Pd, Pt, Cu, Ag, Au) using an explicit solvation approach based on a hybrid quantum mechanical/molecular mechanical (QM/MM) description of the potential energy surface. A significant metal dependence on aqueous solvation effects was observed that suggests solvation effects must be studied in detail for every reaction system. The main reason for this dependence could be traced back to a different amount of charge-transfer between the adsorbed moieties and metals in the reactant and transition states for the different metal surfaces.

scholarly journals Valence tautomerism and recyclisation of type B mesoionic tetrazoles: a computational study

2021 ◽  
Author(s):  
Wojciech Piotr Oziminski ◽  
Christopher Antony Ramsden
Keyword(s):  
Solvent Effect ◽  
Ring Opening ◽  
Continuum Model ◽  
Computational Study ◽  
Reaction Pathway ◽  
Type B ◽  
Valence Tautomerism ◽  
Energy Profiles ◽  
Aqueous Solvation ◽  
Influence Of Solvent

AbstractThe energy profiles for ring opening of representative type B mesoionic 2,3-diphenyl-1,2,3,4-tetrazolium-5-olates, -thiolates, -aminides and –methylides and for alternative recyclisation pathways are investigated using ab initio MP2 calculations. The energetics of initial ring opening are found to be comparable for all systems, but the tetrazolium-5-olates are anomalous in that no alternative reaction pathway is accessible. The influence of solvent is explored using the polarised continuum model (PCM) method to simulate aqueous solvation. The only significant solvent effect is found to be solvation of the mesoionic precursors. This solvent effect correlates with dipole moment and disfavours initial valence tautomerism both kinetically and thermodynamically.

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