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QM/MM methods/

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	QM/MM methods// Hai Lin.
其他題名:	Quantum mechanics/molecular mechanics methods
作者:	Lin, Hai,
面頁冊數:	1 online resource :illustrations (some color). :
標題:	Quantum chemistry - Mathematical models. -
電子資源:	https://dx.doi.org/10.1021/acsinfocus.7e7030
ISBN:	9780841299504

QM/MM methods/
Lin, Hai,

QM/MM methods/[electronic resource] /Quantum mechanics/molecular mechanics methodsHai Lin. - 1 online resource :illustrations (some color). - ACS in focus,.2691-8307. - ACS in focus,.

Includes bibliographical references and index.

Multiscale Modeling through Quantum Mechanics/Molecular Mechanics (QM/MM) --

"Many chemical, physical, and biological processes occur in complex environments and span multiple scales in space and time. Combined (hybrid or integrated) quantum-mechanics/molecular-mechanics (QM/MM) is one family of multiscale algorithms for computer modeling these processes. First introduced in 1976, along with critical developments over the following decades, QM/MM is now a popular and powerful tool that helps scientists simultaneously capture the fundamental atomistic details and the overall big picture of these processes. Instead of providing a comprehensive survey of the QM/MM algorithms and their applications, QM/MM Methods focuses on explaining the key concepts in QM/MM methodology and how to interpret the results in applications. The author frequently uses small “toy” model systems to illustrate the fundamental principles, which can be easily generalized to large model systems. Unavoidably, formal proofs and many technical details are left out, for which readers are referred to the relevant literature. QM/MM Methods helps researchers enter the field with a good starting position, empowering them to ask the right questions in their QM/MM applications and select suitable algorithms to address them."--

ISBN: 9780841299504

Standard No.: 10.1021/acsinfocus.7e7030doiSubjects--Topical Terms:

1483755
Quantum chemistry
--Mathematical models.Index Terms--Genre/Form:

554714
Electronic books.

LC Class. No.: QD462 / .L568 2024eb

Dewey Class. No.: 541.28

QM/MM methods/
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504 $a Includes bibliographical references and index.
505 0 0 $t Multiscale Modeling through Quantum Mechanics/Molecular Mechanics (QM/MM) -- $t QM/MM: Energy -- $t QM/MM: Embedding -- $t QM/MM: Boundary Passing through Covalent Bonds -- $t Explore the Potential Energy Surface -- $t QM/MM Codes -- $t Practical Issues in Performing QM/MM Calculations -- $t Examples of QM/MM Calculations -- $t Future Development of QM/MM.
520 # $a "Many chemical, physical, and biological processes occur in complex environments and span multiple scales in space and time. Combined (hybrid or integrated) quantum-mechanics/molecular-mechanics (QM/MM) is one family of multiscale algorithms for computer modeling these processes. First introduced in 1976, along with critical developments over the following decades, QM/MM is now a popular and powerful tool that helps scientists simultaneously capture the fundamental atomistic details and the overall big picture of these processes. Instead of providing a comprehensive survey of the QM/MM algorithms and their applications, QM/MM Methods focuses on explaining the key concepts in QM/MM methodology and how to interpret the results in applications. The author frequently uses small “toy” model systems to illustrate the fundamental principles, which can be easily generalized to large model systems. Unavoidably, formal proofs and many technical details are left out, for which readers are referred to the relevant literature. QM/MM Methods helps researchers enter the field with a good starting position, empowering them to ask the right questions in their QM/MM applications and select suitable algorithms to address them."-- $c Provided by publisher.
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