Molecular dynamics / Jianing Li and Xianshi Liu, authors.

Format:

Book

Author/Creator:

Li, Jianing, Purdue University., author.

Liu, Xianshi, Purdue University., author.

Contributor:

American Chemical Society

Series:

ACS in focus. 2691-8307

ACS in focus, 2691-8307

Language:

English

Subjects (All):

Molecular dynamics--Computer simulation.

Molecular dynamics.

Molecular dynamics--Data processing.

Statistical mechanics--Computer simulation.

Statistical mechanics.

Physics--Computer simulation.

Physics.

Science--Mathematical models--Physics.

Science.

Materials--Computer simulation.

Materials.

Genre:

Electronic books.

Physical Description:

1 online resource : illustrations (some color).

Place of Publication:

Washington, DC, USA : American Chemical Society, 2025.

Summary:

"Although we often say, "seeing is believing", it is not easy to observe many chemical or biological molecules in motion under various conditions and in real time. Molecular dynamics (MD) is a widely used computational technique that enables us to simulate molecules, allowing us to see how they move and interact under specific conditions. With your input molecules, an MD simulation can provide a "movie" of how these molecules move and interact over time. You may be a new researcher who has recently developed an interest in computational chemistry and would like to learn more about the MD simulation technique. You may be an experimentalist eager to perform MD simulations to support your experiments. Regardless of your background, this primer is a good starting point. Like many interdisciplinary technologies, there is a learning curve for newcomers that includes some advanced math and physics pertinent to MD simulations. This primer aims to explain key concepts while minimizing the use of equations to balance the introduction of theory with practical applications. It consists of three chapters: Chapter 1 presents the fundamentals of MD simulations; Chapter 2 introduces enhanced sampling techniques; Chapter 3 discusses the applications of MD in discovering new materials and medicines. We also include sidebar boxes, figures, and extended reading materials to help our readers. As you read this primer, consider the potential impact of MD simulations in your research field. When you dive deeply into your investigations, consider how MD can offer new insights into the phenomena you are studying. Today, the power of MD simulations has far surpassed what was once thought possible, particularly with the emergence of AI/ML. As long as you have good ideas, the potential applications for MD in discovery and innovation are limitless."-- Provided by publisher.

Contents:

Basis of Molecular Dynamics (MD)

Enhanced Sampling in MD

Applications of MD Simulations.

Notes:

Includes bibliographical references and index.

Local Notes:

American Chemical Society, Molecular Dynamics eBooks - 2025 Front Files.

ISBN:

9780841296213

Access Restriction:

Restricted for use by site license.