Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …
formulation, implementation, and application to nano and biomolecular systems are …
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 …
The FTMap family of web servers for determining and characterizing ligand-binding hot spots of proteins
FTMap is a computational mapping server that identifies binding hot spots of
macromolecules—ie, regions of the surface with major contributions to the ligand-binding …
macromolecules—ie, regions of the surface with major contributions to the ligand-binding …
SZ3: A modular framework for composing prediction-based error-bounded lossy compressors
Today's scientific simulations require a significant reduction of data volume because of
extremely large amounts of data they produce and the limited I/O bandwidth and storage …
extremely large amounts of data they produce and the limited I/O bandwidth and storage …
Molecular dynamics insight of interaction between the functionalized-carbon nanotube and cancerous cell membrane in doxorubicin delivery
Background and objective: Doxorubicin (DOX) is a known anticancer drug which is widely
used in cancer therapy. Carbon nanotubes (CNTs) are among the most promising platforms …
used in cancer therapy. Carbon nanotubes (CNTs) are among the most promising platforms …
Hot spot profiles of SARS-CoV-2 and human ACE2 receptor protein protein interaction obtained by density functional tight binding fragment molecular orbital method
The prevalence of a novel β-coronavirus (SARS-CoV-2) was declared as a public health
emergency of international concern on 30 January 2020 and a global pandemic on 11 …
emergency of international concern on 30 January 2020 and a global pandemic on 11 …
The Fragment molecular orbital method reveals new insight into the chemical nature of GPCR–ligand interactions
Our interpretation of ligand–protein interactions is often informed by high-resolution
structures, which represent the cornerstone of structure-based drug design. However, visual …
structures, which represent the cornerstone of structure-based drug design. However, visual …
Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
H Lim, DH Kang, J Kim, A Pellow-Jarman… - Scientific reports, 2024 - nature.com
Quantum computers offer significant potential for complex system analysis, yet their
application in large systems is hindered by limitations such as qubit availability and quantum …
application in large systems is hindered by limitations such as qubit availability and quantum …
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 …
Density-functional tight-binding combined with the fragment molecular orbital method
Y Nishimoto, DG Fedorov, S Irle - Journal of chemical theory and …, 2014 - ACS Publications
We developed the energy and its gradient for the self-consistent-charge density-functional
tight-binding (DFTB) method, combined with the fragment molecular orbital (FMO) approach …
tight-binding (DFTB) method, combined with the fragment molecular orbital (FMO) approach …