Systematic Study of the Spectroscopic Properties of Isotopically Substituted Water by MD Simulations

1996 ◽  
Vol 100 (4) ◽  
pp. 1336-1339 ◽  
Author(s):  
Tinghai Lu ◽  
Gergely Tóth ◽  
Karl Heinzinger
Keyword(s):  
Systematic Study ◽  
Md Simulations ◽  
Spectroscopic Properties

scholarly journals Molecular Interpretation of Pharmaceuticals’ Adsorption on Carbon Nanomaterials: Theory Meets Experiments

Processes ◽  
2020 ◽  
Vol 8 (6) ◽  
pp. 642 ◽  
Author(s):  
Daniele Veclani ◽  
Marilena Tolazzi ◽  
Andrea Melchior
Keyword(s):  
Density Functional ◽  
Carbon Nanomaterials ◽  
Experimental Studies ◽  
Md Simulations ◽  
Spectroscopic Properties ◽  
Pharmaceutical Drugs ◽  
Mechanical Methods ◽  
Adsorption Processes ◽  
Carbon Based Nanomaterials

The ability of carbon-based nanomaterials (CNM) to interact with a variety of pharmaceutical drugs can be exploited in many applications. In particular, they have been studied both as carriers for in vivo drug delivery and as sorbents for the treatment of water polluted by pharmaceuticals. In recent years, the large number of experimental studies was also assisted by computational work as a tool to provide understanding at molecular level of structural and thermodynamic aspects of adsorption processes. Quantum mechanical methods, especially based on density functional theory (DFT) and classical molecular dynamics (MD) simulations were mainly applied to study adsorption/release of various drugs. This review aims to compare results obtained by theory and experiments, focusing on the adsorption of three classes of compounds: (i) simple organic model molecules; (ii) antimicrobials; (iii) cytostatics. Generally, a good agreement between experimental data (e.g. energies of adsorption, spectroscopic properties, adsorption isotherms, type of interactions, emerged from this review) and theoretical results can be reached, provided that a selection of the correct level of theory is performed. Computational studies are shown to be a valuable tool for investigating such systems and ultimately provide useful insights to guide CNMs materials development and design.

scholarly journals Effect of monoglycerides and fatty acids on a ceramide bilayer

2016 ◽  
Vol 18 (26) ◽  
pp. 17446-17460 ◽  
Author(s):  
Anna Akinshina ◽  
Chinmay Das ◽  
Massimo G. Noro
Keyword(s):  
Fatty Acids ◽  
Systematic Study ◽  
Md Simulations ◽  
Skin Lipids ◽  
Oil Additives ◽  
Unsaturated Oil

A systematic study of the effect of saturated and unsaturated oil additives on a ceramide bilayer (skin lipids) using MD simulations.

scholarly journals Octahedral molybdenum cluster complexes with aromatic sulfonate ligands

2016 ◽  
Vol 45 (39) ◽  
pp. 15427-15435 ◽  
Author(s):  
Olga A. Efremova ◽  
Yuri A. Vorotnikov ◽  
Konstantin A. Brylev ◽  
Natalya A. Vorotnikova ◽  
Igor N. Novozhilov ◽  
...  
Keyword(s):  
Systematic Study ◽  
Spectroscopic Properties ◽  
Cluster Complexes ◽  
Molybdenum Cluster ◽  
Aromatic Sulfonate

Synthesis, structure and systematic study of the redox and spectroscopic properties of [{Mo6X8}(aromatic sulfonate)6]2−.

Equiatomic AEAuX (AE=Ca−Ba, X=Al−In) Intermetallics: A Systematic Study of their Electronic Structure and Spectroscopic Properties

2017 ◽  
Vol 23 (17) ◽  
pp. 4187-4196 ◽  
Author(s):  
Christopher Benndorf ◽  
Frank Stegemann ◽  
Stefan Seidel ◽  
Lea Schubert ◽  
Manfred Bartsch ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Systematic Study ◽  
Spectroscopic Properties

MD simulations using distributed multipole electrostatics: Structural and spectroscopic properties of CO- and methane-containing clathrates

2008 ◽  
Vol 106 (12) ◽  
pp. 1675-1684 ◽  
Author(s):  
Nuria Plattner ◽  
Tobias Bandi ◽  
J. D. Doll ◽  
David Freeman ◽  
Markus Meuwly
Keyword(s):  
Md Simulations ◽  
Spectroscopic Properties
Sign in / Sign up

Export Citation Format

Share Document