Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations

2014 ◽  
Vol 16 (48) ◽  
pp. 26843-26854 ◽  
Author(s):  
Moumita Saharay ◽  
R. James Kirkpatrick
Keyword(s):  
Calcium Carbonate ◽  
Ab Initio ◽  
Functional Groups ◽  
Computational Study ◽  
Ion Association ◽  
Bulk Water ◽  
Molecular Clusters ◽  
Vibrational Frequencies

A computational study of the interaction of Ca2+ and CO32− with functional groups relevant to CaCO3 biomineralization and NOM to evaluate the structural environments, energetics of these interactions in small molecular clusters, changes in the vibrational frequencies due to ion-association, and the effects of solvation of the clusters in bulk water.

The important role of non-covalent interactions for the vibrational circular dichroism of lactic acid in aqueous solution

2021 ◽  
Author(s):  
Sascha Jähnigen ◽  
Daniel Sebastiani ◽  
Rodolphe Vuilleumier
Keyword(s):  
Lactic Acid ◽  
Circular Dichroism ◽  
Computational Study ◽  
Bulk Water ◽  
Vibrational Circular Dichroism ◽  
Ab Initio Molecular Dynamics ◽  
Non Covalent Interactions ◽  
Circular Dichroïsm ◽  
Covalent Interactions

We present a computational study of vibrational circular dichroism (VCD) in solutions of (S)-lactic acid, relying on ab initio molecular dynamics (AIMD) and full solvation with bulk water. We discuss...

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

2003 ◽  
Vol 81 (1) ◽  
pp. 14-30 ◽  
Author(s):  
Cory C Pye ◽  
James D Xidos ◽  
D Jean Burnell ◽  
Raymond A Poirier
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Computational Study ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Group 14

A computational study of 5-substituted cyclopentadienes is presented. The substituents considered are the group 14–17 elements of the second through fifth periods, saturated by hydrogens as needed to fulfill normal valence requirements. The conformational characteristics are examined and rationalized using bond–antibond interactions and steric arguments. Trends in vibrational frequencies are discussed and compared with experiment where possible.Key words:cyclopentadiene, ab initio, spectra.

scholarly journals Additives influence the phase behavior of calcium carbonate solution by a cooperative ion-association process

2018 ◽  
Vol 6 (3) ◽  
pp. 449-457 ◽  
Author(s):  
Zhaoyong Zou ◽  
Iryna Polishchuk ◽  
Luca Bertinetti ◽  
Boaz Pokroy ◽  
Yael Politi ◽  
...  
Keyword(s):  
Calcium Carbonate ◽  
Phase Behavior ◽  
Ion Association ◽  
Carbonate Solution ◽  
Amorphous Calcium Carbonate ◽  
Biologically Relevant

The role of biologically relevant additives on the phase behavior of calcium carbonate solution was studied by investigating their effects on the formation of amorphous calcium carbonate.

Environmental DNA for functional diversity

2018 ◽  
Author(s):  
Pierre Taberlet ◽  
Aurélie Bonin ◽  
Lucie Zinger ◽  
Eric Coissac
Keyword(s):  
Functional Groups ◽  
Functional Diversity ◽  
Environmental Dna ◽  
Soil Organisms ◽  
Meaningful Information ◽  
Dna Metabarcoding ◽  
Pros And Cons ◽  
Target Community

Chapter 10 “Environmental DNA for functional diversity” discusses the potential of environmental DNA to assess functional diversity. It first focuses on DNA metabarcoding and discusses the extent to which this approach can be used and/or optimized to retrieve meaningful information on the functions of the target community. This knowledge usually involves coarsely defined functional groups (e.g., woody, leguminous, graminoid plants; shredders or decomposer soil organisms; pathogenicity or decomposition role of certain microorganisms). Chapter 10 then introduces metagenomics and metatranscriptomics approaches, their advantages, but also the challenges and solutions to appropriately sampling, sequencing these complex DNA/RNA populations. Chapter 10 finally presents several strategies and software to analyze metagenomes/metatranscriptomes, and discusses their pros and cons.

The role of density reduction in lithiated amorphous silicon: Molecular dynamics and ab-initio studies

2021 ◽  
Author(s):  
Jay Krishan Dora ◽  
Charchit Saraswat ◽  
Ashish Gour ◽  
Sudipto Ghosh ◽  
Natraj Yedla ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Amorphous Silicon ◽  
Density Reduction

scholarly journals The Role of Peptides in the Design of Electrochemical Biosensors for Clinical Diagnostics

Biosensors ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 246
Author(s):  
Patrick Severin Sfragano ◽  
Giulia Moro ◽  
Federico Polo ◽  
Ilaria Palchetti
Keyword(s):  
Functional Groups ◽  
Synthetic Peptides ◽  
Clinical Diagnostics ◽  
Electrochemical Biosensors ◽  
Practical Application ◽  
Design And Development ◽  
Electrode Surfaces ◽  
Electrochemical Transducers ◽  
Target Analyte

Peptides represent a promising class of biorecognition elements that can be coupled to electrochemical transducers. The benefits lie mainly in their stability and selectivity toward a target analyte. Furthermore, they can be synthesized rather easily and modified with specific functional groups, thus making them suitable for the development of novel architectures for biosensing platforms, as well as alternative labelling tools. Peptides have also been proposed as antibiofouling agents. Indeed, biofouling caused by the accumulation of biomolecules on electrode surfaces is one of the major issues and challenges to be addressed in the practical application of electrochemical biosensors. In this review, we summarise trends from the last three years in the design and development of electrochemical biosensors using synthetic peptides. The different roles of peptides in the design of electrochemical biosensors are described. The main procedures of selection and synthesis are discussed. Selected applications in clinical diagnostics are also described.

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