Biomolecules adopt a dynamic ensemble of conformations, each with the potential to
interact with binding partners or perform the chemical reactions required for a multitude of …

In this contribution, recent developments in the design of biocatalysts are reviewed with
particular emphasis in the de novo strategy. Studies based on three different reactions …

The Second Edition demonstrates how computational chemistry continues to shed new light
on organic chemistry The Second Edition of author Steven Bachrach's highly acclaimed …

Esterases are a large family of enzymes with wide applications in the industry. However, all
esterases originated from natural sources, limiting their use in harsh environments or newly …

We propose a computationally efficient approach for evaluating the individual contributions
of many different residues to the catalytic efficiency of an enzymatic reaction. This approach …

Recent work on a computationally-designed retroaldolase RA-61 suggested that most of the
rate-acceleration brought about by this enzyme was due to non-specific interactions with the …

Squalene–hopene cyclase catalyzes the cyclization of squalene to hopanoids. A previous
study has identified a network of tunnels in the protein, where water molecules have been …

This mini review addresses recent developments in computational enzyme design.
Successful protocols as well as known issues and limitations are discussed from an …

This article is a review of computational work over the last∼ 15 years to elucidate the
catalytic mechanisms of three major enzyme classes: glycoside hydrolases, carboxylic ester …

The design of new biocatalysts is a target that is receiving increasing attention. One of the
most popular reactions in this regard is the Diels–Alder cycloaddition because of its …