Accurate ranking of compounds with regards to their binding affinity to a protein using
computational methods is of great interest to pharmaceutical research. Physics-based free …

Intrinsically disordered proteins (IDPs) are over-represented in major disease pathways and
have attracted significant interest in understanding if and how they may be targeted using …

Intrinsically disordered proteins (IDPs) are highly prevalent and play important roles in
biology and human diseases. It is now also recognized that many IDPs remain dynamic …

Intrinsically disordered proteins (IDPs) frequently mediate phase separation that underlies
the formation of a biomolecular condensate. Together with theory and experiment, efficient …

Simple Summary Solvent-Accessible Surface Area (SASA) as the one dimensional structure
property of the protein considers as the measuring the exposure of an amino acid residue to …

The COVID-19 pandemic has highlighted the need for new antiviral approaches because
many of the currently approved drugs have proven ineffective against mitigating SARS-CoV …

In this paper, we present differentiable solvent-accessible surface area (dSASA), an exact
geometric method to calculate SASA analytically along with atomic derivatives on GPUs …

Carvacrol is a potent antimicrobial and anti‐inflammatory agent, while curcumin possesses
antioxidant, anti‐inflammatory, and anticancer properties. These phytochemicals have poor …

Physics and physical chemistry are an important thread in computational protein design,
complementary to knowledge-based tools. They provide molecular mechanics scoring …

In this work, we review recent studies in the field of computational solvation. Methods at
different scales from ab initio to force field calculations with both implicit solvent and explicit …