By harnessing artificial intelligence (AI) algorithms and machine learning techniques, the
entire drug discovery process stands to undergo a profound transformation, offering a …

This review provides an exposition to the important problems of (i) structure prediction in
protein folding and (ii) de novo protein design. The recent advances in protein folding are …

Therapeutic modulation of the human complement system is considered a promising
approach for treating a number of pathological conditions. Owing to its central position in the …

Motivation: Side-chain positioning is a central component of homology modeling and protein
design. In a common formulation of the problem, the backbone is fixed, side-chain …

The FDA approval of pegcetacoplan (Empaveli), a PEGylated compstatin-based C3
therapeutic, as a new treatment for paroxysmal nocturnal hemoglobinuria (PNH) marks a …

In this work, we introduce Forcefield_PTM, a set of AMBER forcefield parameters consistent
with ff03 for 32 common post-translational modifications. Partial charges were calculated …

The complement cascade is comprised of a highly sophisticated network of innate immune
proteins that are activated in response to invading pathogens or tissue injury. The …

Tryptophans at positions 4 and 7 of compstatin, a peptide complement inhibitor, are crucial
for its interaction with C3. However, the nature of their involvement has not been studied to …

The binding of protein HIV-1 gp120 to coreceptors CCR5 or CXCR4 is a key step of the HIV-
1 entry to the host cell, and is predominantly mediated through the V3 loop fragment of HIV-1 …

Succinate dehydrogenase (SDH, EC 1.3. 5.1, also known as complex II) has been
recognized as one of the most promising targets of fungicides. Here, based on the binding …