Extended tight‐binding quantum chemistry methods
This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …
semiempirical methods for the fast and reasonably accurate description of large molecules …
End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
Molecular docking: principles, advances, and its applications in drug discovery
Molecular docking is a structure-based computational method that generates the binding
pose and affinity between ligands and targets. There are many powerful docking programs …
pose and affinity between ligands and targets. There are many powerful docking programs …
Potential of quantum computing for drug discovery
Y Cao, J Romero… - IBM Journal of Research …, 2018 - ieeexplore.ieee.org
Quantum computing has rapidly advanced in recent years due to substantial development in
both hardware and algorithms. These advances are carrying quantum computers closer to …
both hardware and algorithms. These advances are carrying quantum computers closer to …
Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges
Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …
knowledge of the three-dimensional structure of the target of interest in the design of new …
Design and optimization of catalysts based on mechanistic insights derived from quantum chemical reaction modeling
Until recently, computational tools were mainly used to explain chemical reactions after
experimental results were obtained. With the rapid development of software and hardware …
experimental results were obtained. With the rapid development of software and hardware …
Computational determination of potential inhibitors of SARS-CoV-2 main protease
ST Ngo, N Quynh Anh Pham, L Thi Le… - Journal of chemical …, 2020 - ACS Publications
The novel coronavirus (SARS-CoV-2) has infected several million people and caused
thousands of deaths worldwide since December 2019. As the disease is spreading rapidly …
thousands of deaths worldwide since December 2019. As the disease is spreading rapidly …
The electron's spin and molecular chirality–how are they related and how do they affect life processes?
The recently discovered chiral induced spin selectivity (CISS) effect gives rise to a spin
selective electron transmission through biomolecules. Here we review the mechanism …
selective electron transmission through biomolecules. Here we review the mechanism …
Metal–ligand interactions in drug design
The fast-growing body of experimental data on metalloenzymes and organometallic
compounds is fostering the exploitation of metal–ligand interactions for the design of new …
compounds is fostering the exploitation of metal–ligand interactions for the design of new …
Computational Chemistry: The Fate of Current Methods and Future Challenges.
" Where do we go from here?" is the underlying question regarding the future (perhaps
foreseeable) developments in computational chemistry. Although this young discipline has …
foreseeable) developments in computational chemistry. Although this young discipline has …