QM/MM methods for biomolecular systems

HM Senn, W Thiel - Angewandte Chemie International Edition, 2009 - Wiley Online Library
Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

The enigma of nitroglycerin bioactivation and nitrate tolerance: news, views and troubles

B Mayer, M Beretta - British journal of pharmacology, 2008 - Wiley Online Library
Nitroglycerin (glyceryl trinitrate; GTN) is the most prominent representative of the organic
nitrates or nitrovasodilators, a class of compounds that have been used clinically since the …

Status of biocatalysis in the production of 2, 5-furandicarboxylic acid

D Troiano, V Orsat, MJ Dumont - ACS Catalysis, 2020 - ACS Publications
2, 5-Furandicarboxylic acid (FDCA) is an increasingly important platform chemical that may
be produced via thermochemical, photochemical, electrochemical, or biocatalysis …

[图书][B] Electromagnetic fields in biology and medicine

MS Markov - 2015 - books.google.com
Electromagnetic field (EMF) modalities offer an alternative to the increasing use of
pharmaceutical products for therapeutic use. This book presents state-of-the-art EMF use in …

FDH: an aldehyde dehydrogenase fusion enzyme in folate metabolism

SA Krupenko - Chemico-biological interactions, 2009 - Elsevier
FDH (10-formyltetrahydrofolate dehydrogenase, Aldh1L1, EC 1.5. 1.6) converts 10-
formyltetrahydrofolate (10-formyl-THF) to tetrahydrofolate and CO2 in a NADP+-dependent …

QM/MM‐Methoden für biomolekulare Systeme

HM Senn, W Thiel - Angewandte Chemie, 2009 - Wiley Online Library
Quantenmechanische/molekülmechanische (QM/MM‐) Verfahren sind die Methode der
Wahl für die theoretische Behandlung reaktiver oder anderer elektronischer Prozesse in …

Unexpected catalysis: aprotic pyridinium ions as active and recyclable Brønsted acid catalysts in protic media

B Procuranti, SJ Connon - Organic Letters, 2008 - ACS Publications
Simple pyridinium salt derivatives have been (rather unexpectedly) shown to promote highly
efficient acetalization reactions of both aldehydes and ketones at ambient temperature. The …

[图书][B] Combining quantum mechanics and molecular mechanics. Some recent progresses in QM/MM methods

JR Sabin, S Canuto - 2010 - books.google.com
Advances in Quantum Chemistry presents surveys of current developments in this rapidly
developing field. With invited reviews written by leading international researchers, each …

Characterization of the East Asian variant of aldehyde dehydrogenase-2: bioactivation of nitroglycerin and effects of Alda-1

M Beretta, ACF Gorren, MV Wenzl, R Weis… - Journal of Biological …, 2010 - ASBMB
The East Asian variant of mitochondrial aldehyde dehydrogenase (ALDH2) exhibits
significantly reduced dehydrogenase, esterase, and nitroglycerin (GTN) denitrating …

Kinetic and structural features of betaine aldehyde dehydrogenases: mechanistic and regulatory implications

RA Muñoz-Clares, ÁG Díaz-Sánchez… - Archives of biochemistry …, 2010 - Elsevier
The betaine aldehyde dehydrogenases (BADH; EC 1.2. 1.8) are so-called because they
catalyze the irreversible NAD (P)+-dependent oxidation of betaine aldehyde to glycine …