Fedorov DG - Search Results

1

Effect of Direct and Water-Mediated Interactions on the Identification of Hotspots in Biomolecular Complexes with Multiple Subsystems.

Sladek V, Artiushenko PV, Fedorov DG. Sladek V, et al. Among authors: fedorov dg. J Chem Inf Model. 2024 Oct 14;64(19):7602-7615. doi: 10.1021/acs.jcim.4c00973. Epub 2024 Sep 16. J Chem Inf Model. 2024. PMID: 39283296

2

Characterizing Protein-Protein Interactions with the Fragment Molecular Orbital Method.

Heifetz A, Sladek V, Townsend-Nicholson A, Fedorov DG. Heifetz A, et al. Among authors: fedorov dg. Methods Mol Biol. 2020;2114:187-205. doi: 10.1007/978-1-0716-0282-9_13. Methods Mol Biol. 2020. PMID: 32016895 Review.

3

The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides.

Sladek V, Fedorov DG. Sladek V, et al. Among authors: fedorov dg. Int J Mol Sci. 2022 Nov 4;23(21):13514. doi: 10.3390/ijms232113514. Int J Mol Sci. 2022. PMID: 36362296 Free PMC article.

4

Hotspot Identification and Drug Design of Protein-Protein Interaction Modulators Using the Fragment Molecular Orbital Method.

Monteleone S, Fedorov DG, Townsend-Nicholson A, Southey M, Bodkin M, Heifetz A. Monteleone S, et al. Among authors: fedorov dg. J Chem Inf Model. 2022 Aug 22;62(16):3784-3799. doi: 10.1021/acs.jcim.2c00457. Epub 2022 Aug 8. J Chem Inf Model. 2022. PMID: 35939049

5

The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions.

Heifetz A, Chudyk EI, Gleave L, Aldeghi M, Cherezov V, Fedorov DG, Biggin PC, Bodkin MJ. Heifetz A, et al. Among authors: fedorov dg. J Chem Inf Model. 2016 Jan 25;56(1):159-72. doi: 10.1021/acs.jcim.5b00644. Epub 2015 Dec 24. J Chem Inf Model. 2016. PMID: 26642258

6

Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method.

Fedorov DG. Fedorov DG. J Chem Phys. 2022 Dec 21;157(23):231001. doi: 10.1063/5.0131256. J Chem Phys. 2022. PMID: 36550057

7

Multi-level parallelization of quantum-chemical calculations.

Fedorov DG, Pham BQ. Fedorov DG, et al. J Chem Phys. 2023 Apr 28;158(16):164106. doi: 10.1063/5.0144917. J Chem Phys. 2023. PMID: 37098765

8

A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.

Nagata T, Fedorov DG, Kitaura K, Gordon MS. Nagata T, et al. Among authors: fedorov dg. J Chem Phys. 2009 Jul 14;131(2):024101. doi: 10.1063/1.3156313. J Chem Phys. 2009. PMID: 19603964

9

Many-body expansion of the Fock matrix in the fragment molecular orbital method.

Fedorov DG, Kitaura K. Fedorov DG, et al. J Chem Phys. 2017 Sep 14;147(10):104106. doi: 10.1063/1.5001018. J Chem Phys. 2017. PMID: 28915739

10

Analyzing Interactions with the Fragment Molecular Orbital Method.

Fedorov DG. Fedorov DG. Methods Mol Biol. 2020;2114:49-73. doi: 10.1007/978-1-0716-0282-9_4. Methods Mol Biol. 2020. PMID: 32016886 Review.

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