Detalles de la búsqueda
1.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-37023394
2.
Structural basis of transcription regulation by CNC family transcription factor, Nrf2.
Nucleic Acids Res;
50(21): 12543-12557, 2022 11 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36454022
3.
Structure-Activity Relationship and In Silico Evaluation of cis- and trans-PCPA-Derived Inhibitors of LSD1 and LSD2.
ACS Med Chem Lett;
13(9): 1485-1492, 2022 Sep 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-36105323
4.
Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy.
J Comput Chem;
43(20): 1362-1371, 2022 07 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-35678372
5.
Design and Synthesis of Tranylcypromine-Derived LSD1 Inhibitors with Improved hERG and Microsomal Stability Profiles.
ACS Med Chem Lett;
13(5): 848-854, 2022 May 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-35586426
6.
Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
BMC Biol;
20(1): 43, 2022 02 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-35172816
7.
Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins.
J Chem Inf Model;
61(9): 4594-4612, 2021 09 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-34506132
8.
Intermolecular Interaction Analyses on SARS-CoV-2 Spike Protein Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/Peptide Using Fragment Molecular Orbital Calculation.
J Phys Chem Lett;
12(16): 4059-4066, 2021 Apr 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-33881894
9.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-33511845
10.
Molecular recognition of SARS-CoV-2 spike glycoprotein: quantum chemical hot spot and epitope analyses.
Chem Sci;
12(13): 4722-4739, 2021 Apr 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-35355624
11.
Identification of correlated inter-residue interactions in protein complex based on the fragment molecular orbital method.
J Mol Graph Model;
100: 107650, 2020 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-32707520
12.
High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning.
J Chem Inf Model;
60(7): 3361-3368, 2020 07 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32496771
13.
The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA.
Mol Cell;
73(4): 738-748.e9, 2019 02 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-30595437
14.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-30532968
15.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-30450166
16.
Characterization of crystal water molecules in a high-affinity inhibitor and hematopoietic prostaglandin D synthase complex by interaction energy studies.
Bioorg Med Chem;
26(16): 4726-4734, 2018 09 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-30121213
17.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-29558137
18.
Structural basis of protein arginine rhamnosylation by glycosyltransferase EarP.
Nat Chem Biol;
14(4): 368-374, 2018 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-29440735
19.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-29111719
20.
Hydration of ligands of influenza virus neuraminidase studied by the fragment molecular orbital method.
J Mol Graph Model;
69: 144-53, 2016 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-27611645