Abstract RAS (KRAS, NRAS and HRAS) is the most frequently mutated gene family in
cancers, and, consequently, investigators have sought an effective RAS inhibitor for more …

Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

The use of nanomaterials in medicine depends largely on nanotoxicological evaluation in
order to ensure safe application on living organisms. Artificial intelligence (AI) and machine …

The 3 human RAS genes, KRAS, NRAS, and HRAS, encode 4 different RAS proteins which
belong to the protein family of small GTPases that function as binary molecular switches …

One of the most common drivers in human cancer is the mutant KRAS protein. Not so long
ago KRAS was considered as an undruggable oncoprotein. After a long struggle, however …

Mutations yield significant effect on the structural flexibility of two switch domains, SW1 and
SW2, in K-Ras, which is considered as an important target of anticancer drug design. To …

Binding of partners and mutations highly affects the conformational dynamics of KRAS4B,
which is of significance for deeply understanding its function. Gaussian accelerated …

Tumour-associated KRAS mutations are the most prevalent in the three RAS-family isoforms
and involve many different amino-acids. Therefore, molecules able to interfere with mutant …

Predicting how a complex molecule reacts with different reagents, and how to synthesise
complex molecules from simpler starting materials, are fundamental to organic chemistry …

KRAS, the most frequently mutated oncogene, plays a predominant role in driving initiation
and progression of cancers. Decades of effort to target KRAS using small molecules has …