Transition state theory teaches that chemically stable mimics of enzymatic transition states
will bind tightly to their cognate enzymes. Kinetic isotope effects combined with …

Abstract Background Elastic network models (ENMs) are based on the simple idea that a
protein can be described as a set of particles connected by springs, which can then be used …

Background Normal mode analysis (NMA) using elastic network models is a reliable and
cost-effective computational method to characterise protein flexibility and by extension, their …

LOOS (Lightweight Object Oriented Structure‐analysis) is a C++ library designed to facilitate
making novel tools for analyzing molecular dynamics simulations by abstracting out the …

Recent structure-based computational studies suggest that, in contrast to the classical
description of equilibrium fluctuations as wigglings and jigglings, proteins have access to …

The global incidence of the sexually transmitted disease gonorrhea is expected to rise due
to the spread of Neisseria gonorrhoeae strains with decreased susceptibility to extended …

Resistance to the extended-spectrum cephalosporin ceftriaxone in the pathogenic bacteria
Neisseria gonorrhoeae is conferred by mutations in penicillin-binding protein 2 (PBP2), the …

HIV-1 reverse transcriptase (RT) is a major drug target in the treatment of HIV-1 infection. RT
inhibitors currently in use include non-nucleoside, allosteric RT inhibitors (NNRTIs), which …

Non-nucleosides reverse transcriptase inhibitors (NNRTIs), specifically targeting the HIV-1
reverse transcriptase (RT), play a unique role in anti-AIDS agents due to their high antiviral …

Normal mode analysis (NMA) is a fast and inexpensive approach that is largely used to gain
insight into functional protein motions, and more recently to create conformations for further …