The influence of the chemical compression on the electric properties of molecular systems within the supermolecular approximation: the LiH molecule as a case study

2009 ◽  
Vol 11 (16) ◽  
pp. 2885 ◽  
Author(s):  
Anna Kaczmarek ◽  
Wojciech Bartkowiak
Keyword(s):  
Electric Properties ◽  
Molecular Systems

scholarly journals A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules

Molecules ◽  
2021 ◽  
Vol 26 (19) ◽  
pp. 5924
Author(s):  
Paweł Lipkowski ◽  
Justyna Kozłowska ◽  
Wojciech Bartkowiak
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Cylindrical Symmetry ◽  
Spatial Confinement ◽  
Molecular Systems ◽  
Confining Effect ◽  
Repulsive Potentials ◽  
Preliminary Study

In this theoretical study, we report on the molecular electrostatic potential (MEP) of titled molecules confined by repulsive potentials of cylindrical symmetry mimicking a topology. Our calculations show that the spatial restriction significantly changes the picture of the MEP of molecules in a quantitative and qualitative sense. In particular, the drastic changes in the MEP as a function of the strength of spatial confinement are observed for the BrCN molecule. This preliminary study is the first step in the investigation of the behavior of the MEP of molecular systems under orbital compression.

How can fluorine directly and indirectly affect the hydrogen bonding in molecular systems? – A case study for monofluoroanilines

2021 ◽  
Vol 252 ◽  
pp. 119536
Author(s):  
Wojciech Pietruś ◽  
Rafał Kurczab ◽  
Rafał Kafel ◽  
Ewa Machalska ◽  
Justyna Kalinowska-Tłuścik ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Systems

scholarly journals Inference of Granger-causal relations in molecular systems — a case study of the functional hierarchy among actin regulators in lamellipodia

2021 ◽  
Author(s):  
Jungsik Noh ◽  
Tadamoto Isogai ◽  
Joseph Chi ◽  
Kushal Bhatt ◽  
Gaudenz Danuser
Keyword(s):  
Active Regions ◽  
Unperturbed System ◽  
Limited Information ◽  
Causal Relations ◽  
Molecular Systems ◽  
Regulatory Systems ◽  
Specificity And Sensitivity ◽  
The Individual ◽  
Rich Data

Many cell regulatory systems implicate significant level of nonlinearity and redundancy among its components. The actin regulatory network driving the formation of a lamellipodium is prototypical of such system, containing tens of actin nucleating and modulating molecules with strong functional overlap. Due to instantaneous compensation, the standard paradigm of perturbing individual components followed by phenotyping provides limited information on the roles the targeted component plays in the unperturbed system. Accordingly, despite the very rich data on lamellipoidial actin assembly, we have an incomplete understanding of the actual contributions the individual modulators make towards the lamellipodial dynamics. Here, we present a case study of the implementation of Granger-causal inference of the functional cause-effect relations among actin regulators, using the constitutive image fluctuations reporting regulator recruitment/activation as the input. Our analytical pipeline defines specific active regions of actin regulators within the lamellipodia and lamella and establishes actin-dependent and actin-independent causal relations of actin regulators with F-actin and edge motion. We demonstrate the specificity and sensitivity of the pipeline and suggest the existence of two discrete yet independently operating F-actin networks that drive edge motion.

Electronic contributions to linear and nonlinear electric properties in fullerene-based molecular systems

2012 ◽  
Author(s):  
B. Skwara ◽  
O. Loboda ◽  
A. Avramopoulos ◽  
J.-M. Luis ◽  
H. Reis ◽  
...  
Keyword(s):  
Electric Properties ◽  
Molecular Systems ◽  
Linear And Nonlinear
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