The coronavirus main protease (Mpro) represents an attractive drug target for antiviral
therapy of coronavirus (CoV) infections, including severe acute respiratory syndrome …

Though search algorithms are appropriate tools for identifying low-energy isomers, fixing
several constraints seems to be a fundamental prerequisite to successfully running any …

Modern day computational chemistry is moving towards studying complex chemical
systems, and global optimization algorithms are becoming increasingly important in …

The pros and cons of using search algorithms alone in identifying new geometries have
been discussed by using the Si2C5H2 elemental composition as an example. Within 30 kcal …

Isomers of C11H8 have been theoretically examined using density functional theory and
coupled-cluster methods. The current investigation reveals that 2 a H-cyclopenta [cd] indene …

DFT-M062X quantum chemical computations on the Ala3H+· nH2O (n up to 37) complexes
have been performed to model for hydration effects on the molecular properties of …

Accurate modeling of molecular systems requires a good knowledge of the structure;
therefore, conformation searching/optimization is a routine necessity in computational …

The incorporation of oxygen into biochemical processes has brought about an evolutionary
leap whereby many organisms have evolved to use oxygen as part of the life sustaining …

We propose a new algorithm to determine reaction paths and test its capability for Ar12 and
Ar13 clusters. Its main ingredient is a search for the local minima on a (n− 1) dimensional …

About 35 years after its first suggestion, QM/MM became the standard theoretical approach
to investigate enzymatic structures and processes. The success is due to the ability of …