QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: A GIAO approach
Literature Information
Yoshinobu Akinaga, Jaewoon Jung, Seiichiro Ten-no
A method to compute magnetic shielding tensors with generalized hybrid-orbital (GHO) QM/MM scheme is developed at the levels of Hartree–Fock and second-order Møller–Plesset perturbation theory using gauge-including atomic orbitals. A feature of the GHO method is utilized to ensure gauge-origin independency of GHO shielding tensors in a simple way. The benchmark calculations indicate that the GHO method reproduced full-QM shielding constants nearly quantitatively for atoms not directly coupled to the GHO linking atoms. As an application to a realistic protein, carbon chemical shifts are calculated for the retinal chromophore in visual rhodopsin.
Recommended Journals

Bio-Medical Materials and Engineering

Advanced Powder Technology

Diamond and Related Materials

Heterocyclic Communications

Journal of Computer-Aided Molecular Design

Computational Materials Science

Construction and Building Materials

Chemistry of Materials

Advanced Composite Materials

Journal of Physical Organic Chemistry
Related Literature
Identification of a Zika NS2B epitope as a biomarker for severe clinical phenotypes
Felix F. Loeffler, Isabelle F. T. Viana, Nico Fischer, Carolina S. Silva, Antônio F. Purificação, Jr., Catarina M. C. S. Araújo, Bruno H. S. Leite, Ricardo Durães-Carvalho, Tereza Magalhães, Clarice N. L. Morais, Marli T. Cordeiro, Roberto D. Lins
DOI: 10.1039/D1MD00124H
Highly improved performance of a film-based fluorescent sensor via a nanomesh scaffold strategy
Meng Liu, Dong Li, Kun Li, Haitao Xu, Jiufu Lu, Xianzhao Shao, Taihong Liu
DOI: 10.1039/D1SD00016K
Glycosylated cyclophellitol-derived activity-based probes and inhibitors for cellulases
Casper de Boer, Nicholas G. S. McGregor, Evert Peterse, Sybrin P. Schröder, Bogdan I. Florea, Jianbing Jiang, Jos Reijngoud, Arthur F. J. Ram, Gilles P. van Wezel, Gijsbert A. van der Marel, Jeroen D. C. Codée, Herman S. Overkleeft, Gideon J. Davies
DOI: 10.1039/D0CB00045K
Nanoscale, automated, high throughput synthesis and screening for the accelerated discovery of protein modifiers
Kai Gao, Shabnam Shaabani, Ruixue Xu, Tryfon Zarganes-Tzitzikas, Li Gao, Maryam Ahmadianmoghaddam, Matthew R. Groves, Alexander Dömling
DOI: 10.1039/D1MD00087J
A3- and A2B-fluorocorroles: synthesis, X-ray characterization and antiviral activity evaluation against human cytomegalovirus infection
Sandrine Kappler-Gratias, Léo Bucher, Nicolas Desbois, Yoann Rousselin, Claude P. Gros, Franck Gallardo
DOI: 10.1039/D0MD00127A
A structure–kinetic relationship study using matched molecular pair analysis
Doris A. Schuetz, Lars Richter, Riccardo Martini, Gerhard F. Ecker
DOI: 10.1039/D0MD00178C
Antiproliferative activities of tricyclic amides derived from β-caryophyllene via the Ritter reaction against MDA-MB-231 breast cancer cells
XiXi Xu, Ariane Roseblade, Tristan Rawling, Alison T. Ung
DOI: 10.1039/C9MD00237E
A novel compound active against SARS-CoV-2 targeting uridylate-specific endoribonuclease (NendoU/NSP15): in silico and in vitro investigations
Sumit Kumar, Yash Gupta, Charu Upadhyay, Neha Sharma, Andrew S. Herbert, Ravi Durvasula, Vladimir Potemkin, Poonam, Prakasha Kempaiah
DOI: 10.1039/D1MD00202C
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.


![Pyrazolo[1,5-a]pyridine-3-carbothioamide structure Pyrazolo[1,5-a]pyridine-3-carbothioamide structure](https://static.chemtradehub.com/structs/885/885275-44-5-aae0.webp)
![6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure 6-Benzyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3(2H)-one structure](https://static.chemtradehub.com/structs/909/909187-64-0-f54f.webp)
