hydrated clusters
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scholarly journals CONFORMATIONAL ISOMERS OF NICOTINE, NORNICOTINE AND THEIR HYDRATED CLUSTERS

2021 ◽  
Author(s):  
Garrett Santis ◽  
Sotiris Xantheas ◽  
Masaaki Fujii ◽  
Kazuya Tsuruta ◽  
Shun-ichi Ishiuchi ◽  
...  
Keyword(s):  
Conformational Isomers ◽  
Hydrated Clusters

scholarly journals Hydration of Atmospheric Molecular Clusters III: Procedure for Efficient Free Energy Surface Exploration of Large Hydrated Clusters

2020 ◽  
Vol 124 (25) ◽  
pp. 5253-5261 ◽  
Author(s):  
Freja Rydahl Rasmussen ◽  
Jakub Kubečka ◽  
Vitus Besel ◽  
Hanna Vehkamäki ◽  
Kurt V. Mikkelsen ◽  
...  
Keyword(s):  
Free Energy ◽  
Energy Surface ◽  
Molecular Clusters ◽  
Free Energy Surface ◽  
Surface Exploration ◽  
Hydrated Clusters

Combined DFT and MD simulation studies of protein stability on imidazolium–water (ImH+Wn) clusters with aromatic amino acids

2020 ◽  
Vol 44 (41) ◽  
pp. 17912-17923
Author(s):  
Kandhan Palanisamy ◽  
Muthuramalingam Prakash ◽  
Varatharaj Rajapandian
Keyword(s):  
Amino Acids ◽  
Protein Stability ◽  
Md Simulation ◽  
Protein Denaturation ◽  
Aromatic Amino Acids ◽  
Simulation Studies ◽  
Π Stacking ◽  
Hydrated Clusters

The hydrated clusters of protonated imidazole (ImH+) can induce protein denaturation through various kinds of monovalent interactions such as cation···π (stacking), N–H⋯π (T-shaped) and water-mediated O–H⋯O H-bonds.

scholarly journals Microhydration of substituted diamondoid radical cations of biological relevance: infrared spectra of amantadine+-(H2O)n = 1–3 clusters

2020 ◽  
Vol 22 (48) ◽  
pp. 28123-28139
Author(s):  
Martin Andreas Robert George ◽  
Friedrich Buttenberg ◽  
Marko Förstel ◽  
Otto Dopfer
Keyword(s):  
Infrared Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Radical Cation ◽  
Infrared Spectra ◽  
Quantum Chemical ◽  
Radical Cations ◽  
Pharmaceutical Drug ◽  
Biological Relevance ◽  
Hydrated Clusters

Stepwise microhydration of the radical cation of the pharmaceutical drug amantadine is characterized by infrared spectroscopy and quantum chemical calculations of size-selected hydrated clusters.

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