Quantum-Mechanical Structure Optimization of Protein Crystals and Analysis of Interactions in Periodic Systems-Reference-Cited by-同舟云学术

Quantum-Mechanical Structure Optimization of Protein Crystals and Analysis of Interactions in Periodic Systems

Published:2021-09-03 Issue:36 Volume:12 Page:8757-8762
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Nakamura Taiji¹^ORCID,Yokaichiya Tomoko¹^ORCID,Fedorov Dmitri G.¹^ORCID

Affiliation:

1. Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan

Funder

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.1c02510

Reference50 articles.

1. Special feature of COVID-19 in FMODB: Fragment molecular orbital calculations and interaction energy analysis of SARS-CoV-2 related proteins

2. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

3. DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method

4. Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding

5. Elucidating the fundamental forces in protein crystal formation: the case of crambin

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