Detalhe da pesquisa
1.
The position of the nitro group affects the mutagenicity of nitroarenes.
Toxicol Appl Pharmacol
; 441: 115974, 2022 04 15.
Artigo
Inglês
| MEDLINE | ID: mdl-35276127
2.
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method.
J Chem Inf Model
; 61(2): 777-794, 2021 02 22.
Artigo
Inglês
| MEDLINE | ID: mdl-33511845
3.
In silico modeling of PAX8-PPARγ fusion protein in thyroid carcinoma: influence of structural perturbation by fusion on ligand-binding affinity.
J Comput Aided Mol Des
; 35(5): 629-642, 2021 05.
Artigo
Inglês
| MEDLINE | ID: mdl-33748935
4.
Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID: 6LU7).
J Chem Inf Model
; 60(7): 3593-3602, 2020 07 27.
Artigo
Inglês
| MEDLINE | ID: mdl-32539372
5.
New SIRT2 inhibitors: Histidine-based bleomycin spin-off.
Bioorg Med Chem
; 27(9): 1767-1775, 2019 05 01.
Artigo
Inglês
| MEDLINE | ID: mdl-30885568
6.
Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach.
J Chem Inf Model
; 57(12): 2996-3010, 2017 12 26.
Artigo
Inglês
| MEDLINE | ID: mdl-29111719
7.
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.
Phys Chem Chem Phys
; 16(22): 10310-44, 2014 Jun 14.
Artigo
Inglês
| MEDLINE | ID: mdl-24740821
8.
Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit.
J Phys Chem Lett
; 14(15): 3609-3620, 2023 Apr 20.
Artigo
Inglês
| MEDLINE | ID: mdl-37023394
9.
Molecular recognition of SARS-CoV-2 spike glycoprotein: quantum chemical hot spot and epitope analyses.
Chem Sci
; 12(13): 4722-4739, 2021 Apr 07.
Artigo
Inglês
| MEDLINE | ID: mdl-35355624
10.
Dynamic Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method.
J Phys Chem B
; 125(24): 6501-6512, 2021 06 24.
Artigo
Inglês
| MEDLINE | ID: mdl-34124906
11.
Taking Water into Account with the Fragment Molecular Orbital Method.
Methods Mol Biol
; 2114: 105-122, 2020.
Artigo
Inglês
| MEDLINE | ID: mdl-32016889
12.
Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson-Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies.
J Phys Chem B
; 123(5): 957-973, 2019 02 07.
Artigo
Inglês
| MEDLINE | ID: mdl-30532968
13.
Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson-Boltzmann Equation: Implementation and DNA Study.
J Phys Chem B
; 122(16): 4457-4471, 2018 04 26.
Artigo
Inglês
| MEDLINE | ID: mdl-29558137
14.
Towards good correlation between fragment molecular orbital interaction energies and experimental IC50 for ligand binding: A case study of p38 MAP kinase.
Comput Struct Biotechnol J
; 16: 421-434, 2018.
Artigo
Inglês
| MEDLINE | ID: mdl-30450166
15.
Hydration of ligands of influenza virus neuraminidase studied by the fragment molecular orbital method.
J Mol Graph Model
; 69: 144-53, 2016 09.
Artigo
Inglês
| MEDLINE | ID: mdl-27611645
16.
Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug design.
J Mol Graph Model
; 41: 31-42, 2013 Apr.
Artigo
Inglês
| MEDLINE | ID: mdl-23467020
17.
Prediction of probable mutations in influenza virus hemagglutinin protein based on large-scale ab initio fragment molecular orbital calculations.
J Mol Graph Model
; 30: 110-9, 2011 Sep.
Artigo
Inglês
| MEDLINE | ID: mdl-21798776