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 …

We have employed hybrid DFT and SCS-MP2 calculations at the SMD-PCM–6-311++ G (2d,
2p)//6-31+ G (d) level to investigate the relationship between three possible channels for …

Computational enzyme design is an emerging field that has yielded promising success
stories, but where numerous challenges remain. Accurate methods to rapidly evaluate …

A possible mechanistic pathway related to an enzyme-catalyzed [4+ 2] cycloaddition reac-
tion was studied by theoretical calculations at density functional (B3LYP, O3LYP, M062X) …

A novel computational Diels–Alderase design, based on a relatively rare form of
carboxylesterase from Geobacillus stearothermophilus, is presented and theoretically …

Envisioning an enzymatic Diels–Alder reaction by in situ acid–base catalyzed diene generation -
Chemical Communications (RSC Publishing) DOI:10.1039/C2CC31502E Royal Society of …

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

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 …

Diels Alder cycloaddition is one of the most valuable reactions in organic chemistry for the
building of cyclic systems. Recent advances in metabolic engineering, computational …