This paper is a follow-up to the initial communication (Comput. Phys. Commun. 62 (1991)
187–197) on the Brownian Dynamics/Electrostatics program UHBD developed at the …

An empirical energy function designed to calculate theinteraction energy of a chemical probe
group, such as a carbonyl oxygen or an amine nitrogen atom, with a target molecule has …

The active site of cytochromes P450 is situated deep inside the protein next to the heme
cofactor. Consequently, enzyme specificity and kinetics can be influenced by how substrates …

Cytochrome P450s form a ubiquitous protein family with functions including the synthesis
and degradation of many physiologically important compounds and the degradation of …

Protein aggregates are the hallmark of stressed and ageing cells, and characterize several
pathophysiological states 1 , 2 . Healthy metazoan cells effectively eliminate intracellular …

Conspectus The dynamics of protein binding pockets are crucial for their interaction specificity.
Structural flexibility allows proteins to adapt to their individual molecular binding partners …

Engineering enzymes to degrade anthropogenic compounds efficiently is challenging. We
obtained Rhodococcus rhodochrous haloalkane dehalogenase mutants with up to 32-fold …

Allosteric regulation plays an important role in many biological processes, such as signal
transduction, transcriptional regulation, and metabolism. Allostery is rooted in the fundamental …

A new computational method for deducing quantitative structure—activity relationships (QSARs)
using structural data from ligand-macromolecule complexes is presented. First, the …

The rate of protein association places an upper limit on the response time due to protein
interactions, which, under certain circumstances, can be diffusion-controlled. Simulations of …