Benchmarking various types of partial atomic charges for classical all-atom simulations of metal–organic frameworks-Reference-Cited by-同舟云学术

Benchmarking various types of partial atomic charges for classical all-atom simulations of metal–organic frameworks

Published:2022 Issue:26 Volume:14 Page:9466-9473
ISSN:2040-3364
Container-title:Nanoscale
language:en
Short-container-title:Nanoscale

Author:

Liu Sizhe¹,Luan Binquan¹^ORCID

Affiliation:

1. IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, USA

Abstract

The density derived electrostatic and chemical (DDEC) approach for calculating the charges of atoms in a metal–organic framework is considered to be the most accurate one, but computationally more costly than other popular charge-assignment methods.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science

Link

http://pubs.rsc.org/en/content/articlepdf/2022/NR/D2NR00354F

Reference58 articles.

1. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

2. Development and testing of a general amber force field

3. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

4. Metal-Organic Framework (MOF)-Based Drug/Cargo Delivery and Cancer Therapy

5. Enzyme–MOF (metal–organic framework) composites

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