scholarly journals An empirical model for solvation based on surface site interaction points

2021 ◽  
Author(s):  
Derek P. Reynolds ◽  
Maria Chiara Storer ◽  
Christopher A. Hunter
Keyword(s):  
Empirical Model ◽  
Chemical Structure ◽  
Surface Site ◽  
Free Energies ◽  
Accurate Calculation ◽  
Rule Based ◽  
Rule Based Approach ◽  
Solvation Free Energies

A rule-based approach for assignment of Surface Site Interaction Points (SSIP) based on the chemical structure of a molecule provides a straightforward spreadsheet method for accurate calculation of solvation free energies.

Chemical structure recognition: a rule-based approach

2012 ◽  
Author(s):  
Noureddin M. Sadawi ◽  
Alan P. Sexton ◽  
Volker Sorge
Keyword(s):  
Chemical Structure ◽  
Rule Based ◽  
Structure Recognition ◽  
Rule Based Approach

scholarly journals Fast and Accurate Calculation of Small Molecule Solvation Free Energies using Replica Exchange Accelerated Molecular Dynamics

2012 ◽  
Vol 102 (3) ◽  
pp. 447a
Author(s):  
Mehrnoosh Arrar ◽  
William Sinko ◽  
Mikolai Fajer ◽  
Cesar Agusto ◽  
F. de Oliveira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Small Molecule ◽  
Replica Exchange ◽  
Free Energies ◽  
Accurate Calculation ◽  
Accelerated Molecular Dynamics ◽  
Solvation Free Energies

I-SOLV: A new surface-based empirical model for computing solvation free energies

2007 ◽  
Vol 26 (1) ◽  
pp. 368-377 ◽  
Author(s):  
Renxiao Wang ◽  
Fu Lin ◽  
Yong Xu ◽  
Tiejun Cheng
Keyword(s):  
Empirical Model ◽  
Free Energies ◽  
Solvation Free Energies

A Brief Survey on Text Classification Using Various Machine Learning Techniques

2018 ◽  
Vol 8 (1) ◽  
pp. 14
Author(s):  
Padmavathi .S ◽  
M. Chidambaram
Keyword(s):  
Machine Learning ◽  
Text Classification ◽  
Fixed Number ◽  
Machine Learning Techniques ◽  
Online Information ◽  
Rule Based ◽  
Learning Techniques ◽  
Machine Learning Approach ◽  
Rule Based Approach

Text classification has grown into more significant in managing and organizing the text data due to tremendous growth of online information. It does classification of documents in to fixed number of predefined categories. Rule based approach and Machine learning approach are the two ways of text classification. In rule based approach, classification of documents is done based on manually defined rules. In Machine learning based approach, classification rules or classifier are defined automatically using example documents. It has higher recall and quick process. This paper shows an investigation on text classification utilizing different machine learning techniques.

MRI Brain Tumor Image Analysis Using Fuzzy Rule based Approach

2019 ◽  
Vol 50 (2) ◽  
pp. 98-112 ◽  
Author(s):  
KALYAN KUMAR JENA ◽  
SASMITA MISHRA ◽  
SAROJANANDA MISHRA ◽  
SOURAV KUMAR BHOI ◽  
SOUMYA RANJAN NAYAK
Keyword(s):  
Image Analysis ◽  
Brain Tumor ◽  
Fuzzy Rule ◽  
Rule Based ◽  
Mri Brain ◽  
Rule Based Approach

Rule-based Approach to Semantic Resolution of Chinese Addresses

2010 ◽  
Vol 12 (1) ◽  
pp. 9-16 ◽  
Author(s):  
Xueying ZHNAG ◽  
Guonian LV ◽  
Boqiu LI ◽  
Wenjun CHEN
Keyword(s):  
Rule Based ◽  
Semantic Resolution ◽  
Rule Based Approach

An Automatic Question Generation System using Rule-Based Approach in Bloom’s Taxonomy

2019 ◽  
Vol 13 ◽  
Author(s):  
G Deena ◽  
K Raja ◽  
K Kannan
Keyword(s):  
Language Processing ◽  
Learning Process ◽  
Question Generation ◽  
Test Question ◽  
Rule Based ◽  
Part Of Speech ◽  
Core Idea ◽  
Rule Based Approach ◽  
Teaching Learning ◽  
Automatic Question Generation

: In this competing world, education has become part of everyday life. The process of imparting the knowledge to the learner through education is the core idea in the Teaching-Learning Process (TLP). An assessment is one way to identify the learner’s weak spot of the area under discussion. An assessment question has higher preferences in judging the learner's skill. In manual preparation, the questions are not assured in excellence and fairness to assess the learner’s cognitive skill. Question generation is the most important part of the teaching-learning process. It is clearly understood that generating the test question is the toughest part. Methods: Proposed an Automatic Question Generation (AQG) system which automatically generates the assessment questions dynamically from the input file. Objective: The Proposed system is to generate the test questions that are mapped with blooms taxonomy to determine the learner’s cognitive level. The cloze type questions are generated using the tag part-of-speech and random function. Rule-based approaches and Natural Language Processing (NLP) techniques are implemented to generate the procedural question of the lowest blooms cognitive levels. Analysis: The outputs are dynamic in nature to create a different set of questions at each execution. Here, input paragraph is selected from computer science domain and their output efficiency are measured using the precision and recall.

2-Deoxyribose Radicals in the Gas Phase and Aqueous Solution. Transient Intermediates of Hydrogen Atom Abstraction from 2-Deoxyribofuranose

2005 ◽  
Vol 70 (11) ◽  
pp. 1769-1786 ◽  
Author(s):  
Luc A. Vannier ◽  
Chunxiang Yao ◽  
František Tureček
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Atom ◽  
Gas Phase ◽  
Computational Study ◽  
Hydrogen Atom Abstraction ◽  
Oh Radical ◽  
Free Energies ◽  
Intramolecular Hydrogen ◽  
Solvation Free Energies ◽  
Transient Intermediates

A computational study at correlated levels of theory is reported to address the structures and energetics of transient radicals produced by hydrogen atom abstraction from C-1, C-2, C-3, C-4, C-5, O-1, O-3, and O-5 positions in 2-deoxyribofuranose in the gas phase and in aqueous solution. In general, the carbon-centered radicals are found to be thermodynamically and kinetically more stable than the oxygen-centered ones. The most stable gas-phase radical, 2-deoxyribofuranos-5-yl (5), is produced by H-atom abstraction from C-5 and stabilized by an intramolecular hydrogen bond between the O-5 hydroxy group and O-1. The order of radical stabilities is altered in aqueous solution due to different solvation free energies. These prefer conformers that lack intramolecular hydrogen bonds and expose O-H bonds to the solvent. Carbon-centered deoxyribose radicals can undergo competitive dissociations by loss of H atoms, OH radical, or by ring cleavages that all require threshold dissociation or transition state energies >100 kJ mol-1. This points to largely non-specific dissociations of 2-deoxyribose radicals when produced by exothermic hydrogen atom abstraction from the saccharide molecule. Oxygen-centered 2-deoxyribose radicals show only marginal thermodynamic and kinetic stability and are expected to readily fragment upon formation.

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