Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures-Reference-Cited by-同舟云学术

Quantum Chemical Calculation of Molecular and Periodic Peptide and Protein Structures

Published:2020-04-10 Issue:18 Volume:124 Page:3636-3646
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Schmitz Sarah¹,Seibert Jakob¹^ORCID,Ostermeir Katja¹,Hansen Andreas¹^ORCID,Göller Andreas H.²^ORCID,Grimme Stefan¹^ORCID

Affiliation:

1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie der Universität Bonn, Beringstraße 4, D-53115 Bonn, Germany

2. Computational Molecular Design, Pharmaceuticals, R&D, Bayer AG, D-42096 Wuppertal, Germany

Funder

Bayer

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.0c00549

Reference77 articles.

1. The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology

2. Structure⧸Function Correlations of Proteins using MM, QM⧸MM, and Related Approaches: Methods, Concepts, Pitfalls, and Current Progress

3. Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein–molecule interaction energy

4. A quantum chemical method for rapid optimization of protein structures

5. Using Quantum Mechanical Approaches to Study Biological Systems

Cited by 36 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets;Journal of Chemical Theory and Computation;2024-09-11

2. SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability;Journal of Chemical Information and Modeling;2024-08-23

3. mcGFN-FF: an accurate force field for optimization and energetic screening of molecular crystals;Zeitschrift für Naturforschung B;2024-04-01

4. Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning;RSC Advances;2024

5. Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems;WIREs Computational Molecular Science;2023-11-05