In recent years, there has been a notable increase in the scientific community's interest in
rational protein design. The prospect of designing an amino acid sequence that can reliably …

A large family of enzymes with the function of hydrolyzing peptide bonds, called peptidases
or cysteine proteases (CPs), are divided into three categories according to the peptide chain …

Abstract Particle-Based (PB) simulations, including Molecular Dynamics (MD), provide
access to system observables that are not easily available experimentally. However, in most …

The proteome of Plasmodium falciparum (Pf) is abundant in intrinsically disordered proteins
(IDPs). Their important roles in the malaria life cycle and the limitations of experimental and …

Background Drug nanocarriers can markedly reduce the toxicities and side effects of
encapsulated chemotherapeutic drugs in the clinic. However, these drug nanocarriers have …

Despite the high global prevalence, rheumatoid arthritis lacks a satisfactory treatment.
Hence, the present study is undertaken to design and synthesize novel anti-inflammatory …

Molecular fragmentation is an effective suite of approaches to reduce the formal
computational complexity of quantum chemistry calculations while enhancing their …

Background: New drugs are costly, time-consuming, and often accompanied by safety
concerns. With the development of deep learning, computer-aided drug design has become …

Methods: Drug development is a vital research area that necessitates innovation and
collaboration to achieve significant breakthroughs. Computer-aided drug design provides a …

Pancreatic cancer (PC) presents challenges due to limited treatment options and patients
seek complementary therapies alongside conventional treatments to improve well-being …