Small-molecule kinase inhibitors for the treatment of nononcologic diseases
Z Xie, X Yang, Y Duan, J Han… - Journal of medicinal …, 2021 - ACS Publications
Great successes have been achieved in developing small-molecule kinase inhibitors as
anticancer therapeutic agents. However, kinase deregulation plays essential roles not only …
anticancer therapeutic agents. However, kinase deregulation plays essential roles not only …
The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications
DG Fedorov - Wiley Interdisciplinary Reviews: Computational …, 2017 - Wiley Online Library
The physical picture of the fragment molecular orbital (FMO) method is described on the
basis of a many‐body expansion with terms describing the polarization of isolated …
basis of a many‐body expansion with terms describing the polarization of isolated …
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
In the past decade, developments of computational technology around density functional
theory (DFT) calculations have considerably increased the system sizes which can be …
theory (DFT) calculations have considerably increased the system sizes which can be …
Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method
Inhibitors to interfere protein-protein interactions (PPI) between programmed cell death 1
(PD-1) and programmed death ligand-1 (PD-L1) block evasion of cancers from immune …
(PD-1) and programmed death ligand-1 (PD-L1) block evasion of cancers from immune …
Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An Ab Initio Fragment Molecular Orbital Study
S Arulmozhiraja, N Matsuo, E Ishitsubo, S Okazaki… - PLoS …, 2016 - journals.plos.org
Dipeptidyl peptidase IV (DPP-4) enzyme is responsible for the degradation of incretins that
stimulates insulin secretion and hence inhibition of DPP-4 becomes an established …
stimulates insulin secretion and hence inhibition of DPP-4 becomes an established …
Hotspot identification and drug design of protein–protein interaction modulators using the fragment molecular orbital method
S Monteleone, DG Fedorov… - Journal of Chemical …, 2022 - ACS Publications
Protein–protein interactions (PPIs) are essential for the function of many proteins. Aberrant
PPIs have the potential to lead to disease, making PPIs promising targets for drug discovery …
PPIs have the potential to lead to disease, making PPIs promising targets for drug discovery …
Revisiting of properties and modified polyethylenimine-based cancer gene delivery systems
N Mohammadi, N Fayazi Hosseini, H Nemati… - Biochemical …, 2024 - Springer
A new era of medical technology in cancer treatment is a directly specific modification of
gene expression in tumor cells by nucleic acid delivery. Currently, the main challenge to …
gene expression in tumor cells by nucleic acid delivery. Currently, the main challenge to …
Benefits of hybrid QM/MM over traditional classical mechanics in pharmaceutical systems
RK Kar - Drug Discovery Today, 2023 - Elsevier
Highlights•This review highlights the role of the hybrid quantum mechanics/molecular
mechanics (QM/MM) technique in the drug design process.•It discusses the methodological …
mechanics (QM/MM) technique in the drug design process.•It discusses the methodological …
The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model
Y Nishimoto, DG Fedorov - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
The energy and its analytic gradient are formulated for the fragment molecular orbital (FMO)
method combined with density-functional tight-binding (DFTB) and the polarizable …
method combined with density-functional tight-binding (DFTB) and the polarizable …
Fragment molecular orbital calculations with implicit solvent based on the Poisson–Boltzmann equation: II. Protein and its ligand-binding system studies
Y Okiyama, C Watanabe, K Fukuzawa… - The Journal of …, 2018 - ACS Publications
In this study, the electronic properties of bioactive proteins were analyzed using an ab initio
fragment molecular orbital (FMO) methodology in solution: coupling with an implicit solvent …
fragment molecular orbital (FMO) methodology in solution: coupling with an implicit solvent …