Proteins are fascinating supramolecular structures, which are able to recognize ligands
transforming binding information into chemical signals. They can transfer information across …

Normal mode analysis (NMA) in internal (dihedral) coordinates naturally reproduces the
collective functional motions of biological macromolecules. iMODS facilitates the exploration …

Highlights•ENMs efficiently capture the collective functional motions of macromolecules.•The
intrinsic dynamics predictable by ENMs is robust to different coarse-grained …

Here, we employed the collective motions extracted from Normal Mode Analysis (NMA) in
internal coordinates (torsional space) for the flexible fitting of atomic-resolution structures …

The present invention overcomes the inadequacies inherent in the known methods for
generating libraries of antibody-encoding polynucleotides by specifically designing the …

Proteases are the critical mediators of immunomodulation exerted by the filarial parasites to
bypass and divert host immunity. Cystatin is a small (∼ 15 kDa) immunomodulatory filarial …

We present a new conceptually simple and computationally efficient method for nonlinear
normal-mode analysis called NOLB. It relies on the rotations-translations of blocks (RTB) …

Marketed drugs frequently perform worse in clinical practice than in the clinical trials on
which their approval is based. Many therapeutic compounds are ineffective for a large …

Proteins and ligands sample a conformational ensemble that governs molecular recognition,
activity, and dissociation. In structure-based drug design, access to this conformational …

A comprehensive computational study of the gas-phase photodissociation dynamics of
methanol is presented. Using a multiconfigurational active space based method (RASSCF) …