scholarly journals Solvent Effects and Aggregation Phenomena Studied by Vibrational Optical Activity and Molecular Dynamics: The Case of Pantolactone

2020 ◽  
Vol 124 (22) ◽  
pp. 4512-4526 ◽  
Author(s):  
Simone Ghidinelli ◽  
Sergio Abbate ◽  
Jun Koshoubu ◽  
Yasuyuki Araki ◽  
Takehiko Wada ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Activity ◽  
Solvent Effects ◽  
Aggregation Phenomena

scholarly journals Establishing the link between fibril formation and Raman optical activity spectra of insulin

2017 ◽  
Vol 19 (21) ◽  
pp. 13614-13621 ◽  
Author(s):  
Jiří Kessler ◽  
Shigeki Yamamoto ◽  
Petr Bouř
Keyword(s):  
Molecular Dynamics ◽  
Optical Activity ◽  
Density Functional ◽  
Fibril Formation ◽  
Raman Optical Activity ◽  
Insulin Fibrils

Molecular dynamics and density functional simulations are used to explain changes in Raman optical activity accompanying the formation of insulin fibrils.

scholarly journals Conformational dynamics of carbohydrates: Raman optical activity of d-glucuronic acid and N-acetyl-d-glucosamine using a combined molecular dynamics and quantum chemical approach

2015 ◽  
Vol 17 (8) ◽  
pp. 6016-6027 ◽  
Author(s):  
Shaun T. Mutter ◽  
François Zielinski ◽  
James R. Cheeseman ◽  
Christian Johannessen ◽  
Paul L. A. Popelier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Optical Activity ◽  
Quantum Chemical ◽  
Glucuronic Acid ◽  
State Of The Art ◽  
Conformational Dynamics ◽  
Conformational Space ◽  
Computational Approaches ◽  
Raman Optical Activity ◽  
Quantum Chemical Approach

Raman optical activity combined with state-of-the-art computational approaches successfully probes the conformational space of two important carbohydrates.

scholarly journals Solvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes

2015 ◽  
Vol 17 (13) ◽  
pp. 8480-8490 ◽  
Author(s):  
Volker Lesch ◽  
Andreas Heuer ◽  
Christian Holm ◽  
Jens Smiatek
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Dynamic Behavior ◽  
Solvent Effects ◽  
Room Temperature ◽  
Md Simulations ◽  
Charged Model

We study the solvation properties of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([eMIM]+[ACE]−) and the resulting dynamic behavior for differently charged model solutes at room temperature via atomistic molecular dynamics (MD) simulations of 500 ns length.

Molecular Dynamics with a Quantum-Chemical Potential: Solvent Effects on an SN2 Reaction at Nitrogen

1996 ◽  
Vol 2 (2) ◽  
pp. 191-195 ◽  
Author(s):  
Haiyan Liu ◽  
Florian Müller-Plathe ◽  
Wilfred F. van Gunsteren
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Quantum Chemical ◽  
Chemical Potential ◽  
Sn2 Reaction

QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water

ChemPhysChem ◽  
2003 ◽  
Vol 4 (11) ◽  
pp. 1177-1182 ◽  
Author(s):  
Ute F. Röhrig ◽  
Irmgard Frank ◽  
Jürg Hutter ◽  
Alessandro Laio ◽  
Joost VandeVondele ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Ground State ◽  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet
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