Results 11 to 20 of about 87,514 (244)

A NEW APPROACH TO HOMOLOGY MODELING

TASK Quarterly, 2014
The need to interpret experimental results led to, first, an all-atom force field, followed by a coarse-grained one. As an aid to these force fields, a new approach is introduced here to predict protein structure based on the physical properties of the ...
YI HE, H. A. SCHERAGA, S. RACKOVSKY
doaj   +2 more sources

Modeling of persistent homology [PDF]

Communications in Statistics - Theory and Methods, 2019
Topological Data Analysis (TDA) is a novel statistical technique, particularly powerful for the analysis of large and high dimensional data sets. Much of TDA is based on the tool of persistent homology, represented visually via persistence diagrams.
Agami, Sarit, Adler, Robert J.
openaire   +2 more sources

Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands [PDF]

, 2019
In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H3 receptor ligands with binding affinity in the nanomolar range.
Hagenow, Stefanie, Schaller, David, Stark, Holger, Wolber, Gerhard   +3 more
core   +2 more sources

Automatic Prediction of Protein 3D Structures by Probabilistic Multi-template Homology Modeling. [PDF]

PLoS Computational Biology, 2015
Homology modeling predicts the 3D structure of a query protein based on the sequence alignment with one or more template proteins of known structure.
Armin Meier, Johannes Söding
doaj   +1 more source

A Benchmark Dataset for Evaluating Practical Performance of Model Quality Assessment of Homology Models

Bioengineering, 2022
Protein structure prediction is an important issue in structural bioinformatics. In this process, model quality assessment (MQA), which estimates the accuracy of the predicted structure, is also practically important.
Yuma Takei, Takashi Ishida
doaj   +1 more source

Ultrafast Structural Dynamics of BlsA, a Photoreceptor from the Pathogenic Bacterium Acinetobacter baumannii [PDF]

, 2014
Acinetobacter baumannii is an important human pathogen that can form biofilms and persist under harsh environmental conditions. Biofilm formation and virulence are modulated by blue light, which is thought to be regulated by a BLUF protein, BlsA.
Adelbert Bacher, Agnieszka Gil, Allison Haigney, Andras Lukacs, Barth A., Bitrian M., Boris Illarionov, Brust R., Carlos Simmerling, Cheng-Tsung Lai, Decatur S. M., Gaddy J. A., Giamarellou H., Golic A., Gregory M. Greetham, Grinstead J. S., Haigney A., Haigney A., Hasegawa K., Hasegawa K., Ian P. Clark, Jung A., Kiri Addison, Kondo M., Losi A., Lukacs A., Markus Fischer, Masuda S., Masuda S., Masuda S., McQueary C. N., Michael Towrie, Mussi M. A., Pelton J. T., Peter J. Tonge, Richard Brust, Ryu-Ryun Kim, Shahrier Hossain, Stelling A. L., Stephen R. Meech, Suzuki H., Takahashi R., Wu Q., Yuan H., Yuan H., Yuan H.   +45 more
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Homology Modeling and Molecular Docking Studies of Selected Substituted Tetradecane on vlsE Borrelia spielmanii

Journal of Molecular Docking, 2022
VlsE is the key enzyme in antibacterial and suicide antigenic variation. While the vlsE of Borrelia burgdorferi sensu lato complex causes Lyme disease. Therefore, vlsE is considered a significant drug target for Lyme disease. In this paper, we report the
Venu Paritala, Harsha Thummala, Talluri Naga Santosh Mohith   +2 more
doaj   +1 more source

Screening fructosamine-3-kinase (FN3K) inhibitors, a deglycating enzyme of oncogenic Nrf2: Human FN3K homology modelling, docking and molecular dynamics simulations.

PLoS ONE, 2023
Fructosamine-3-kinase (FN3K) is involved in the deglycation of Nrf2, a significant regulator of oxidative stress in cancer cells. However, the intricate functional aspects of FN3K and Nrf2 in breast cancers have not been explored vividly.
Narasimha M Beeraka, Jin Zhang, Subhankar Mandal, Hemanth Vikram P R, Junqi Liu, Namitha B M, Di Zhao, Prashanth Vishwanath, Gurupadayya B M, Ruitai Fan   +9 more
doaj   +1 more source

Weak homology of elliptical galaxies [PDF]

, 2002
We start by studying a small set of objects characterized by photometric profiles that have been pointed out to deviate significantly from the standard R^{1/4} law.
Andredakis, Andredakis, Bailey, Bender, Bender, Bender, Bertin, Bertin, Bertin, Bertin, Bower, Burkert, Caon, Caon, Caon, Capelato, Ciotti, Ciotti, Ciotti, Ciotti, Ciotti, Courteau, D'Onofrio, Davies, Davies, de Carvalho, de Vaucouleurs, de Vaucouleurs, Djorgovski, Djorgovski, G. Bertin, Gerbal, Gerhard, Graham, Graham, Graham, Graham, Hjorth, Jørgensen, Jørgensen, Kelson, Kelson, Kelson, Kelson, Khosroshahi, L. Ciotti, M. Del Principe, Makino, McElroy, Michard, Pahre, Pahre, Prugniel, Renzini, Saglia, Schombert, Scorza, Stiavelli, Treu, Treu, Treu, Trujillo, van Albada, van Albada, van Dokkum, van Dokkum, van Dokkum, Wadadekar, Young   +68 more
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Homological Localisation of Model Categories [PDF]

Applied Categorical Structures, 2013
One of the most useful methods for studying the stable homotopy category is localising at some spectrum E. For an arbitrary stable model category we introduce a candidate for the E-localisation of this model category. We study the properties of this new construction and relate it to some well-known categories.
Barnes, David, Roitzheim, Constanze
openaire   +6 more sources