Results 71 to 80 of about 410,977 (285)

Structure-based selection of human metabolite binding P4 pocket of DRB1*15:01 and DRB1*15:03, with implications for multiple sclerosis. [PDF]

, 2018
Binding of small molecules in the human leukocyte antigen (HLA) peptide-binding groove may result in conformational changes of bound peptide and an altered immune response, but previous studies have not considered a potential role for endogenous ...
Damotte, Vincent, Hollenbach, Jill, Misra, Maneesh   +2 more
core   +1 more source

Rethinking plastic waste: innovations in enzymatic breakdown of oil‐based polyesters and bioplastics

FEBS Open Bio, EarlyView.
Plastic pollution remains a critical environmental challenge, and current mechanical and chemical recycling methods are insufficient to achieve a fully circular economy. This review highlights recent breakthroughs in the enzymatic depolymerization of both oil‐derived polyesters and bioplastics, including high‐throughput protein engineering, de novo ...
Elena Rosini, Nicolò Antonelli, Gianluca Molla   +2 more
wiley   +1 more source

Introducing a two‐dimensional graph of docking score difference vs. similarity of ligand‐receptor interactions

Indonesian Journal of Biotechnology, 2021
Observation of molecular docking results was generally performed by analyzing the docking score and the interacting amino acid residues separately either in tables or graphs.
Mohammad Rizki Fadhil Pratama, Hadi Poerwono, Siswandono Siswodihardjo   +2 more
doaj   +1 more source

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach. [PDF]

, 2017
Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations.
Abagyan, Ruben, Lam, Polo C-H, Totrov, Maxim   +2 more
core   +2 more sources

A general model for analysis of linear and hyperbolic enzyme inhibition mechanisms

FEBS Open Bio, EarlyView.
We developed a general enzyme kinetic model that integrates these six basic inhibition mechanism onto a single one. From this model, we deduced a general enzyme kinetic equation that through modulation of simple parameters, γ (the relative inhibitor affinity for two binding sites) and β (the reactivity of the enzyme–substrate–inhibitor complex), is ...
Rafael S. Chagas, Sandro R. Marana
wiley   +1 more source

Virtual screening for NS5B inhibitors of Hepatitis C virus [PDF]

, 2012
Hepatitis C Virus (HCV) infection is a serious cause of chronic liver disease worldwide with more than 170 million infected individuals at a risk of developing significant morbidity and mortality.
Achuthsankar S. Nair, Amjesh R, Sugunan V.S.   +2 more
core   +2 more sources

Molecular determinants of signal transduction in tropomyosin receptor kinases

FEBS Open Bio, EarlyView.
Tropomyosin receptor kinases control critical neuronal functions, but how do the same receptors produce diverse cellular responses? This review explores the structural mechanisms behind Trk signaling diversity, focusing on allosteric modulation and ligand bias.
Giray Enkavi
wiley   +1 more source

Removing Homocoupling Defects in Alkoxy/Alkyl‐PBTTT Enhances Polymer:Fullerene Co‐Crystal Formation and Stability

Advanced Functional Materials, EarlyView.
PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu, Jochen Vanderspikken, Paola Mantegazza, Stefania Moro, Mouna Hamid, Sigurd Mertens, Niko Van den Brande, Laurence Lutsen, Vincent Lemaur, David Beljonne, Giovanni Costantini, Koen Vandewal, Bruno Van Mele, Wouter Maes, Bart Goderis   +14 more
wiley   +1 more source

Neck linker docking is critical for Kinesin-1 force generation in cells but at a cost to motor speed and processivity. [PDF]

, 2019
Kinesin force generation involves ATP-induced docking of the neck linker (NL) along the motor core. However, the roles of the proposed steps of NL docking, cover-neck bundle (CNB) and asparagine latch (N-latch) formation, during force generation are ...
Budaitis, Breane G, Grant, Barry J, Jariwala, Shashank, Lang, Matthew J, Reinemann, Dana N, Scarabelli, Guido, Schimert, Kristin I, Sept, David, Verhey, Kristen J   +8 more
core   +1 more source

Identification of G-quadruplex DNA/RNA binders: Structure-based virtual screening and biophysical characterization [PDF]

, 2017
Background Recent findings demonstrated that, in mammalian cells, telomere DNA (Tel) is transcribed into telomeric repeat-containing RNA (TERRA), which is involved in fundamental biological processes, thus representing a promising anticancer target. For
Alcaro, Stefano, Artese, Anna, Costa, Giosu\ue8, Distinto, Simona, Maccioni, Elias, Moraca, Federica, Nadai, Matteo, Ortuso, Francesco, Richter, Sara, Rocca, Roberta, Scalabrin, Matteo, Talarico, Carmine   +11 more
core   +1 more source