Leveraging structure for enzyme function prediction: methods, opportunities, and challenges

MP Jacobson, C Kalyanaraman, S Zhao… - Trends in biochemical …, 2014 - cell.com
The rapid growth of the number of protein sequences that can be inferred from sequenced
genomes presents challenges for function assignment, because only a small fraction …

A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase

W Meelua, T Wanjai, N Thinkumrob, J Oláh… - Physical Chemistry …, 2023 - pubs.rsc.org
Dihydropyrimidinase (DHPase) is a key enzyme in the pyrimidine pathway, the catabolic
route for synthesis of β-amino acids. It catalyses the reversible conversion of 5, 6 …

[PDF][PDF] Data to knowledge: how to get meaning from your result

HM Berman, MJ Gabanyi, CR Groom, JE Johnson… - IUCrJ, 2015 - journals.iucr.org
Structural and functional studies require the development of sophisticatedBig
Data'technologies and software to increase the knowledge derived and ensure …

Predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach

BX Tian, FH Wallrapp, GL Holiday… - PLoS computational …, 2014 - journals.plos.org
Terpenoid synthases construct the carbon skeletons of tens of thousands of natural
products. To predict functions and specificity of triterpenoid synthases, a mechanism-based …

What's My Substrate? Computational Function Assignment of Candida parapsilosis ADH5 by Genome Database Search, Virtual Screening, and QM/MM Calculations

GV Dhoke, Y Ensari, MD Davari, AJ Ruff… - Journal of chemical …, 2016 - ACS Publications
Zinc-dependent medium chain reductase from Candida parapsilosis can be used in the
reduction of carbonyl compounds to pharmacologically important chiral secondary alcohols …

Function prediction using patches, pockets and other surface properties

DJ Rigden - From Protein Structure to Function with Bioinformatics, 2017 - Springer
With few exceptions protein functions depend sensitively upon their interactions with other
biomolecules. Thus, the surface of a protein is of particular interest for function annotation …

[PDF][PDF] Cláudio Nahum Alves Jerônimo Lameira Silva

JR de Araújo Silva - pdf.blucher.com.br
O entendimento de reações enzimáticas em nível atômico é um dos maiores desafios para
a biofísica moderna1. Técnicas experimentais como a difração de raios X e engenharia …

[PDF][PDF] La streptomycine, un inducteur de la croissance de la bactérie Salmonella Typhimurium

P AMREIN, M BLIVI, L SQUALLI, O TARHY, C YACKO - Nature, 2016 - academia.edu
Les micro-organismes aussi appelés microbes, forment un ensemble d'organismes vivants
microscopiques, invisibles à l'œil nu. Ceci est leur seul point commun, car ils diffèrent et …

[PDF][PDF] Computational analysis of mechanism and substrate specificity of an ADH from Candida parapsilosis

GV Dhoke - 2016 - publications.rwth-aachen.de
This thesis aims to investigate the carbonyl reduction mechanism and substrate specificity of
carbonyl reductase 2 from Candida parapsilosis (CPCR2). Chapter 1 involves the …

[引用][C] Predicting the Functions and Specificity of Triterpenoid Synthases: A Mechanism

BX Tian, FH Wallrapp, GL Holiday, JY Chow… - 2014