The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

A long standing problem in structural bioinformatics is to determine the three-dimensional (3-
D) structure of a protein when only a sequence of amino acid residues is given. Many …

Protein structure prediction is a way to bridge the sequence-structure gap, one of the main
challenges in computational biology and chemistry. Predicting any protein's accurate …

Given sufficient large protein families, and using a global statistical inference approach, it is
possible to obtain sufficient accuracy in protein residue contact predictions to predict the …

In the postgenomic era, the medical/biological fields are advancing faster than ever.
However, before the power of full-genome sequencing can be fully realized, the connection …

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 …

Prediction of protein structures using computational approaches has been explored for over
two decades, paving a way for more focused research and development of algorithms in …

The aim of de novo protein design is to find the amino acid sequences that will fold into a
desired 3-dimensional structure with improvements in specific properties, such as binding …

In this article, we present COMSAT, a hybrid framework for residue contact prediction of
transmembrane (TM) proteins, integrating a support vector machine (SVM) method and a …

Background Whenever suitable template structures are not available, usage of fragment-
based protein structure prediction becomes the only practical alternative as pure ab initio …