Results 81 to 90 of about 551,409 (217)

Modeling predicts facile release of nitrite but not nitric oxide from the thionitrate CH3SNO2 with relevance to nitroglycerin bioactivation

Scientific Reports
Nitroglycerin is a potent vasodilator in clinical use since the late 1800s. It functions as a prodrug that is bioactivated by formation of an enzyme-based thionitrate, E–Cys–NO2.
Vinod Parmar, Esam A. Orabi, Ann M. English, Gilles H. Peslherbe   +3 more
doaj   +1 more source

Model Selection and the Molecular Clock

PLoS Biology, 2006
A brief overview of the methods used to determine phylogenetic distances sets the stage for understanding new research published in PLoS Biology.
openaire   +4 more sources

Molecular models of protein targets from Mycobacterium tuberculosis

, 2005
Structural characterization of enzymes that belong to microbial metabolic pathways is very important for structure-based drug design since some of these proteins may be present in the bacterial genome, but absent in humans.
Basso, L. A., da Silveria, NJF, Palma, Mario Sergio, Palma, Mario Sergio [UNESP], Pereira, J. H., Uchoa, H. B., de Azevedo, W. F., Canduri, F., Santos, D. S.   +8 more
core   +1 more source

Computational strategies for unraveling insights from known inhibitors for further lead optimization: A case study on Celecoxib analogues

Scientific Reports
Inhibition of Cyclooxygenase-2 (COX-2) represents a well-established and promising strategy in the development of anti-inflammatory drugs, given its pivotal role in mediating inflammation. Selective inhibition of COX-2 over COX-1 is critical for reducing
Sonam Grewal, Biswayan Ghosh, Ujjwal Narayan, Polamarasetty Aparoy   +3 more
doaj   +1 more source

Insight into biomolecular structure, interaction and energetics from modeling and simulation

, 2013
textA central goal of computational biophysics and biochemistry is to understand the behavior, interactions, and reactions of molecules, and to interpret and facilitate experimental design.
Zhang, Jiajing
core  

Three dimensional molecular modeling of the α1a-adrenoceptor. Direct 3D-QSAR modeling of selective antagonists

, 1993
three dimensional molecular modeling of the α1a-adrenoceptor.
M. C. Menziani, F. Fanelli, COCCHI, Marina, FANELLI, Francesca, M. Cocchi, MENZIANI, Maria Cristina, DE BENEDETTI, Pier Giuseppe, P. G. De Benedetti   +7 more
core   +1 more source

Molecular modeling of the piezoelectric effect in the ferroelectric polymer poly(vinylidene fluoride) (PVDF)

, 2013
In this work, computational molecular modeling and exploration was applied to study the nature of the negative piezoelectric effect in the ferroelectric polymer polyvinylidene fluoride (PVDF), and the results confirmed by actual nanoscale measurements ...
Paramonova E. V., Kholkin A. L., Pullar R. C., Bystrov V. S., Bdikin I. K., Bystrova A. V.   +5 more
core   +1 more source

A fold-recognition approach to loop modeling

, 2006
A novel approach is proposed for modeling loop regions in proteins. In this approach, a prerequisite sequence-structure alignment is examined for regions where the target sequence is not covered by the structural template.
Levefelt, Christer, Levefelt, Christer,, Lundh, Dan,, Lundh, Dan   +3 more
core   +1 more source

Study of protein complexes via homology modeling, applied to cysteine proteases and their protein inhibitors:

, 2011
This paper develops and evaluates large-scale calculation of 3D structures of protein complexes by homology modeling as a promising new approach for protein docking.
Özlem Tastan Bishop, Kroon, Matthys, Tastan Bishop, Özlem, Matthys Kroon   +3 more
core   +1 more source

Molecular docking of 2-(benzimidazol-2-ylthio)-N-phenylacetamide-derived small-molecule agonists of human formyl peptide receptor 1

, 2011
Human N-formyl peptide receptor 1 (FPR1) is a G protein-coupled receptor (GPCR) involved in host defense and sensing cellular damage. Since structure-based ligand design for many GPCRs, including FPR1, is restricted by the lack of experimental three ...
Claes Dahlgren, Schepetkin, Igor A, Mark T. Quinn, Dahlgren, Claes,, Kirpotina, Liliya N, Quinn, Mark T, Igor A. Schepetkin, Mark A. Jutila, Andrei I. Khlebnikov, Brive, Lars,, Liliya N. Kirpotina, Jutila, Mark A, Khlebnikov, Andrei I, Lars Brive   +13 more
core   +1 more source