Multiscale simulations of biological membranes: the challenge to understand biological phenomena in a living substance

G Enkavi, M Javanainen, W Kulig, T Róg… - Chemical …, 2019 - ACS Publications
Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Membrane protein structure: prediction versus reality

A Elofsson, G Heijne - Annu. Rev. Biochem., 2007 - annualreviews.org
Since high-resolution structural data are still scarce, different kinds of theoretical structure
prediction algorithms are of major importance in membrane protein biochemistry. But how …

The pio Operon Is Essential for Phototrophic Fe(II) Oxidation in Rhodopseudomonas palustris TIE-1

Y Jiao, DK Newman - Journal of bacteriology, 2007 - Am Soc Microbiol
Phototrophic Fe (II)-oxidizing bacteria couple the oxidation of ferrous iron [Fe (II)] to reductive
CO2 fixation by using light energy, but until recently, little has been understood about the …

Methods for predicting bacterial protein subcellular localization

JL Gardy, FSL Brinkman - Nature Reviews Microbiology, 2006 - nature.com
The computational prediction of the subcellular localization of bacterial proteins is an
important step in genome annotation and in the search for novel vaccine or drug targets …

Identification of outer membrane proteins of Mycobacterium tuberculosis

H Song, R Sandie, Y Wang, MA Andrade-Navarro… - Tuberculosis, 2008 - Elsevier
The cell wall of mycobacteria contains an unusual outer membrane of extremely low
permeability. While Escherichia coli uses more than 60 proteins to functionalize its outer …

Mechanistic understanding from molecular dynamics in pharmaceutical research 2: lipid membrane in drug design

T Róg, M Girych, A Bunker - Pharmaceuticals, 2021 - mdpi.com
We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

PRED-TMBB2: improved topology prediction and detection of beta-barrel outer membrane proteins

KD Tsirigos, A Elofsson, PG Bagos - Bioinformatics, 2016 - academic.oup.com
Abstract Motivation The PRED-TMBB method is based on Hidden Markov Models and is
capable of predicting the topology of beta-barrel outer membrane proteins and discriminate …

An introduction to membrane proteins

LE Hedin, K Illergard, A Elofsson - Journal of proteome research, 2011 - ACS Publications
α-Helical membrane proteins are important for many biological functions. Due to
physicochemical constraints, the structures of membrane proteins differ from the structure of …

Massive clustering of discrete distributions

JZ Wang, Y Zhang, J Li - US Patent 9,720,998, 2017 - Google Patents
The trend of analyzing big data in artificial intelligence requires more scalable machine
learning algorithms, among which clustering is a fundamental and arguably the most widely …

[HTML][HTML] Computational prediction of secreted proteins in gram-negative bacteria

X Hui, Z Chen, J Zhang, M Lu, X Cai, Y Deng… - Computational and …, 2021 - Elsevier
Gram-negative bacteria harness multiple protein secretion systems and secrete a large
proportion of the proteome. Proteins can be exported to periplasmic space, integrated into …