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Computational Toxicology

Overview of attention for book
Cover of 'Computational Toxicology'

Table of Contents

  1. Altmetric Badge
    Book Overview
  2. Altmetric Badge
    Chapter 1 What is Computational Toxicology?
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    Chapter 2 Computational toxicology: application in environmental chemicals.
  4. Altmetric Badge
    Chapter 3 Role of computational methods in pharmaceutical sciences.
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    Chapter 4 Best practices in mathematical modeling.
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    Chapter 5 Tools and techniques.
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    Chapter 6 Prediction of physicochemical properties.
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    Chapter 7 Informing mechanistic toxicology with computational molecular models.
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    Chapter 8 Chemical structure representations and applications in computational toxicity.
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    Chapter 9 Accessing and using chemical property databases.
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    Chapter 10 Accessing, using, and creating chemical property databases for computational toxicology modeling.
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    Chapter 11 Molecular dynamics.
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    Chapter 12 Introduction to pharmacokinetics in clinical toxicology.
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    Chapter 13 Modeling of Absorption
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    Chapter 14 Prediction of pharmacokinetic parameters.
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    Chapter 15 Computational Toxicology
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    Chapter 16 Non-compartmental Analysis.
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    Chapter 17 Compartmental modeling in the analysis of biological systems.
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    Chapter 18 Physiologically based pharmacokinetic/toxicokinetic modeling.
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    Chapter 19 Interspecies extrapolation.
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    Chapter 20 Population effects and variability.
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    Chapter 21 Mechanism-Based Pharmacodynamic Modeling
Attention for Chapter 11: Molecular dynamics.
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Chapter title
Molecular dynamics.
Chapter number 11
Book title
Computational Toxicology
Published in
Methods in molecular biology, August 2012
DOI 10.1007/978-1-62703-050-2_11
Pubmed ID
23007433
Book ISBNs
978-1-62703-049-6, 978-1-62703-050-2
Authors

Xiaolin Cheng, Ivaylo Ivanov

Editors

Brad Reisfeld, Arthur N. Mayeno

Abstract

Molecular dynamics (MD) simulation holds the promise of revealing the mechanisms of biological processes in their ultimate detail. It is carried out by computing the interaction forces acting on each atom and then propagating the velocities and positions of the atoms by numerical integration of Newton's equations of motion. In this review, we present an overview of how the MD simulation can be conducted to address computational toxicity problems. The study cases will cover a standard MD simulation performed to investigate the overall flexibility of a cytochrome P450 (CYP) enzyme and a set of more advanced MD simulations to examine the barrier to ion conduction in a human α7 nicotinic acetylcholine receptor (nAChR).

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X Demographics

The data shown below were collected from the profile of 1 X user who shared this research output. Click here to find out more about how the information was compiled.
 Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 50 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 50 100%

Demographic breakdown

Readers by professional status Count As %
Student > Bachelor 14 28%
Student > Ph. D. Student 6 12%
Researcher 6 12%
Student > Master 3 6%
Student > Doctoral Student 2 4%
Other 4 8%
Unknown 15 30%
Readers by discipline Count As %
Biochemistry, Genetics and Molecular Biology 9 18%
Engineering 8 16%
Chemistry 6 12%
Agricultural and Biological Sciences 3 6%
Pharmacology, Toxicology and Pharmaceutical Science 2 4%
Other 5 10%
Unknown 17 34%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 1. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 26 September 2012.
All research outputs
#20,167,959
of 22,679,690 outputs
Outputs from Methods in molecular biology
#9,819
of 13,038 outputs
Outputs of similar age
#151,475
of 169,214 outputs
Outputs of similar age from Methods in molecular biology
#55
of 70 outputs
Altmetric has tracked 22,679,690 research outputs across all sources so far. This one is in the 1st percentile – i.e., 1% of other outputs scored the same or lower than it.
So far Altmetric has tracked 13,038 research outputs from this source. They receive a mean Attention Score of 3.3. This one is in the 1st percentile – i.e., 1% of its peers scored the same or lower than it.
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We're also able to compare this research output to 70 others from the same source and published within six weeks on either side of this one. This one is in the 1st percentile – i.e., 1% of its contemporaries scored the same or lower than it.

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