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1.
New antimalarials identified by a cell-based phenotypic approach: Structure-activity relationships of 2,3,4,9-tetrahydro-1H-ß-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety.
Bioorg Med Chem
; 66: 116830, 2022 07 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-35594648
2.
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
3.
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
4.
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
5.
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
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