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Related Concept Videos

Sampling Methods: Overview01:06

Sampling Methods: Overview

382
A sample refers to a smaller subset representative of a larger population. In analytical chemistry, studying or analyzing an entire population is often impractical or impossible. Therefore, samples are used to draw inferences and generalize the whole population. The sampling method selects individuals or items from a population to create a sample. Standard sampling methods include random, judgemental, systematic, stratified, and cluster sampling. 
In analytical chemistry, the choice of...
382
Cluster Sampling Method01:20

Cluster Sampling Method

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Appropriate sampling methods ensure that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a cluster sample, divide the population into clusters (groups) and then randomly select some of the clusters. All the members from these clusters are in the cluster sample. For example, if you randomly sample four departments from your...
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Sampling Plans01:23

Sampling Plans

214
Sampling is a crucial step in analytical chemistry, allowing researchers to collect representative data from a large population. Common sampling methods include random, judgmental, systematic, stratified, and cluster sampling.
Random sampling is a method where each member of the population has an equal chance of being selected for the sample. It involves selecting individuals randomly, often using random number generators or lottery-type methods. For example, when analyzing the properties of a...
214
Sampling Methods: Sample Types01:18

Sampling Methods: Sample Types

281
Sampling materials are classified into three main types: solid, liquid, and gas.
Solid samples include a variety of substances, such as sediments from water bodies, soil, metals, and biological tissues. Two standard methods for extracting sediments from water bodies are grab sampling and piston coring. Grab sampling involves using a device to collect a discrete sediment sample from the bottom of a water body with minimal disturbance. Grab samples do not always represent the entire area due to...
281
Random Sampling Method01:09

Random Sampling Method

11.2K
Sampling is a technique to select a portion (or subset) of the larger population and study that portion (the sample) to gain information about the population. Data are the result of sampling from a population. The sampling method ensures that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest. Among the various sampling methods used by...
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Stratified Sampling Method01:16

Stratified Sampling Method

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Sampling is a technique to select a portion (or subset) of the larger population and study that portion (the sample) to gain information about the population. The sampling method ensures that samples are drawn without bias and accurately represent the population. Because measuring the entire population in a study is not practical, researchers use samples to represent the population of interest.
To choose a stratified sample, divide the population into groups called strata and then take a...
12.1K

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Related Experiment Video

Updated: Jul 23, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within

Shitanshu Bajpai1, Brian K Petkov2, Muchen Tong2

  • 1Department of Chemistry, Indian Institute of Technology Kanpur (IITK), Kanpur, India.

Journal of Computational Chemistry
|July 19, 2023
PubMed
Summary
This summary is machine-generated.

This study introduces a new computational platform for enhanced sampling in molecular simulations, accelerating barrier-crossing events. The platform enables efficient exploration of complex conformational landscapes using extended variables and advanced sampling techniques.

Keywords:
Temperature Accelerated Molecular DynamicsTemperature Accelerated Sliced SamplingUnified Free Energy Dynamicsdriven-Adiabatic Free Energy Dynamicsumbrella sampling

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Area of Science:

  • Computational chemistry
  • Molecular dynamics simulations
  • Biophysics

Background:

  • Enhanced sampling techniques accelerate molecular simulations of barrier-crossing events.
  • Extended variable formalisms, including TAMD, d-AFED, UFED, and TASS, enable rapid conformational space exploration.
  • These methods effectively sample multiple collective variables simultaneously by maintaining extended variables at higher temperatures.

Purpose of the Study:

  • To present a computational platform for extended phase space enhanced sampling simulations.
  • To enable interoperability of various sampling techniques within the OpenMM engine.
  • To provide protocols for parameter determination and high-dimensional free energy surface reconstruction.

Main Methods:

  • Development of a computational platform using the OpenMM molecular dynamics engine.
  • Implementation of extended phase space enhanced sampling techniques.
  • Utilization of advanced thermostats and multiple time-stepping algorithms.
  • Development of protocols for parameter determination and free energy surface reconstruction.

Main Results:

  • A versatile computational platform for enhanced sampling simulations is presented.
  • The platform demonstrates interoperability of multiple sampling techniques.
  • Protocols for critical parameter determination and free energy surface reconstruction are established.
  • Successful application to high-dimensional conformational landscapes of alanine tripeptide, tetra-sarcosine, and Trp-cage protein.

Conclusions:

  • The developed platform facilitates efficient enhanced sampling in molecular simulations.
  • It enables robust reconstruction of high-dimensional free energy landscapes.
  • The approach is validated across diverse molecular systems, showcasing its broad applicability.