scholarly journals A database framework for rapid screening of structure-function relationships in PFAS chemistry

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
An Su ◽  
Krishna Rajan
Keyword(s):  
Molecular Structure ◽  
Structure Function ◽  
Classification Criteria ◽  
Rapid Screening ◽  
High Dimensional ◽  
Visualization Tool ◽  
Classification Schemes ◽  
3 Dimensional ◽  
Data Framework ◽  
Fundamental Physical

AbstractThis paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data framework maps high dimensional information associated with the SMILES approach of encoding molecular structure with functionality data including bioactivity and physicochemical property. This ‘PFAS-Map’ is a 3-dimensional unsupervised visualization tool that can automatically classify new PFAS chemistries based on current PFAS classification criteria. We provide examples on how the PFAS-Map can be utilized, including the prediction and estimation of yet unmeasured fundamental physical properties of PFAS chemistries, uncovering hierarchical characteristics in existing classification schemes, and the fusion of data from diverse sources.

scholarly journals A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS Chemistry

2020 ◽  
Author(s):  
An Su ◽  
Krishna Rajan
Keyword(s):  
Molecular Structure ◽  
Physical Properties ◽  
Structure Function ◽  
Rapid Screening ◽  
High Dimensional ◽  
Data Infrastructure ◽  
Classification Schemes ◽  
3 Dimensional ◽  
Property Data ◽  
Fundamental Physical

This paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data infrastructure maps high dimensional information associated with SMILES encoding of molecular structure with activity/property data. This ‘PFAS-Map’ serves as a 3-dimensional unsupervised visualization learning tool to automatically classify new PFAS chemistries into current well-established criteria for PFAS classification. We provide examples on how the PFAS-Map can be utilized, including the ability to predict and estimate yet unmeasured fundamental physical properties of PFAS chemistries, uncovering hierarchical characteristics in existing classification schemes and the fusion of data from diverse sources.

scholarly journals A Database Framework for Rapid Screening of Structure-Function Relationships in PFAS Chemistry

2020 ◽  
Author(s):  
An Su ◽  
Krishna Rajan
Keyword(s):  
Molecular Structure ◽  
Physical Properties ◽  
Structure Function ◽  
Rapid Screening ◽  
High Dimensional ◽  
Data Infrastructure ◽  
Classification Schemes ◽  
3 Dimensional ◽  
Property Data ◽  
Fundamental Physical

This paper describes a database framework that enables one to rapidly explore systematics in structure-function relationships associated with new and emerging PFAS chemistries. The data infrastructure maps high dimensional information associated with SMILES encoding of molecular structure with activity/property data. This ‘PFAS-Map’ serves as a 3-dimensional unsupervised visualization learning tool to automatically classify new PFAS chemistries into current well-established criteria for PFAS classification. We provide examples on how the PFAS-Map can be utilized, including the ability to predict and estimate yet unmeasured fundamental physical properties of PFAS chemistries, uncovering hierarchical characteristics in existing classification schemes and the fusion of data from diverse sources.

TOPOLOGICAL PROPERTIES OF CYCLICALLY PRESENTED GROUPS

2003 ◽  
Vol 12 (02) ◽  
pp. 243-268 ◽  
Author(s):  
ALBERTO CAVICCHIOLI ◽  
DUŠAN REPOVŠ ◽  
FULVIA SPAGGIARI
Keyword(s):  
Finite Volume ◽  
High Dimensional ◽  
Fundamental Groups ◽  
Topological Properties ◽  
3 Dimensional ◽  
Hnn Extensions ◽  
Finite Set ◽  
Split Extensions

We introduce a family of cyclic presentations of groups depending on a finite set of integers. This family contains many classes of cyclic presentations of groups, previously considered by several authors. We prove that, under certain conditions on the parameters, the groups defined by our presentations cannot be fundamental groups of closed connected hyperbolic 3–dimensional orbifolds (in particular, manifolds) of finite volume. We also study the split extensions and the natural HNN extensions of these groups, and determine conditions on the parameters for which they are groups of 3–orbifolds and high–dimensional knots, respectively.

Bovine toll-like receptor 9: A comparative analysis of molecular structure, function and expression

2005 ◽  
Vol 108 (1-2) ◽  
pp. 11-16 ◽  
Author(s):  
Philip J. Griebel ◽  
Robert Brownlie ◽  
Anju Manuja ◽  
Anil Nichani ◽  
Neeloffer Mookherjee ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Comparative Analysis ◽  
Structure Function ◽  
Toll Like Receptor

The Origin Molecular Structure, Function, and Evolution Insights of COVID-19

Covid-19 ◽  
2021 ◽  
pp. 47-108
Author(s):  
Parag Verma ◽  
Ankur Dumka ◽  
Alaknanda Ashok ◽  
Amit Dumka ◽  
Anuj Bhardwaj
Keyword(s):  
Molecular Structure ◽  
Structure Function

scholarly journals Projection Analysis Optimization for Human Transition Motion Estimation

2019 ◽  
Vol 2019 ◽  
pp. 1-9
Author(s):  
Wanyi Li ◽  
Feifei Zhang ◽  
Qiang Chen ◽  
Qian Zhang
Keyword(s):  
Video Game ◽  
Human Motion ◽  
High Dimensional ◽  
Dynamical Models ◽  
Excellent Performance ◽  
3 Dimensional ◽  
Latent Space ◽  
Projection Analysis ◽  
Low Dimensional ◽  
Working Efficiency

It is a difficult task to estimate the human transition motion without the specialized software. The 3-dimensional (3D) human motion animation is widely used in video game, movie, and so on. When making the animation, human transition motion is necessary. If there is a method that can generate the transition motion, the making time will cost less and the working efficiency will be improved. Thus a new method called latent space optimization based on projection analysis (LSOPA) is proposed to estimate the human transition motion. LSOPA is carried out under the assistance of Gaussian process dynamical models (GPDM); it builds the object function to optimize the data in the low dimensional (LD) space, and the optimized data in LD space will be obtained to generate the human transition motion. The LSOPA can make the GPDM learn the high dimensional (HD) data to estimate the needed transition motion. The excellent performance of LSOPA will be tested by the experiments.

scholarly journals Bacterial Cu+-ATPases: models for molecular structure–function studies

Metallomics ◽  
2016 ◽  
Vol 8 (9) ◽  
pp. 906-914 ◽  
Author(s):  
José M. Argüello ◽  
Sarju J. Patel ◽  
Julia Quintana
Keyword(s):  
Molecular Structure ◽  
Structure Function ◽  
Transport Mechanism ◽  
Distribution Networks

The characterization of bacterial Cu+-ATPases has significantly furthered our understanding of the structure, selectivity and transport mechanism of these enzymes, as well as their interplay with other elements of Cu+distribution networks.

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