Results 71 to 80 of about 551,409 (217)

CELLmicrocosmos - Integrative cell modeling at the  molecular, mesoscopic and functional level

, 2012
Sommer B. CELLmicrocosmos - Integrative cell modeling at the  molecular, mesoscopic and functional level. Bielefeld: Bielefeld University; 2012.The modeling of cells is an important application area of Systems Biology.
Sommer, Björn
core  

Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis

, 2011
Aurora-A, the most widely studied isoform of Aurora kinase overexpressed aberrantly in a wide variety of tumors, has been implicated in early mitotic entry, degradation of natural tumor suppressor p53 and centrosome maturation and separation; hence ...
Wang, Yong-hua, Xia Wang, Zhang, Hui-xiao, Li, Yan, Wang, Xia, Hui-xiao Zhang, Yan Li, Yong-hua Wang   +7 more
core   +1 more source

Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures [PDF]

, 2013
Coarse grain (CG) molecular models have been proposed to simulate complex sys- tems with lower computational overheads and longer timescales with respect to atom- istic level models.
Acquaviva*, Andrea, FICARRA, ELISA, ACQUAVIVA, ANDREA, Enrico Macii, Andrea Acquaviva, Elisa Ficarra, SHKURTI, ARDITA, Ardita Shkurti, Macii, Enrico, Ficarra*, Elisa, Mario Orsi, Orsi, Mario   +11 more
core   +1 more source

A network property necessary for concentration robustness

Nature Communications, 2016
Absolute concentration robustness (ACR), independence of the steady-state concentration of a molecule from the environment, is difficult to predict.
Jeanne M. O. Eloundou-Mbebi, Anika Küken, Nooshin Omranian, Sabrina Kleessen, Jost Neigenfind, Georg Basler, Zoran Nikoloski   +6 more
doaj   +1 more source

Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists

, 2018
Designed multi-target ligand (DML) is an emerging strategy for the development of new drugs and involves the engagement of multiple targets with the same moiety. In the context of NSAIDs it has been suggested that targeting the thromboxane prostanoid (TP)
Mahapatra, Amarjyoti Das, Datta, Bhaskar, Bhaskar Datta, Yadav, Jitender K., Hadianawala, Murtuza, Murtuza Hadianawala, Amarjyoti Das Mahapatra, Jitender K. Yadav   +7 more
core   +1 more source

Molecular Dynamics Simulations

, 2014
Molecular dynamics has evolved from a niche method mainly applicable to model systems into a cornerstone in molecular biology. It provides us with a powerful toolbox that enables us to follow and understand structure and dynamics with extreme detail ...
Lindahl, Erik,, Erik Lindahl
core   +1 more source

Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A_2A Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations

Molecules, 2019
One of the most intriguing findings highlighted from G protein-coupled receptor (GPCR) crystallography is the presence, in many members of class A, of a partially hydrated sodium ion in the middle of the seven transmembrane helices (7TM) bundle.
Maicol Bissaro, Giovanni Bolcato, Giuseppe Deganutti, Mattia Sturlese, Stefano Moro   +4 more
doaj   +1 more source

Molecular Modeling-Guided Design of Phospholipid-Based Prodrugs

, 2019
The lipidic prodrug approach is an emerging field for improving a number of biopharmaceutical and drug delivery aspects. Owing to their structure and nature, phospholipid (PL)-based prodrugs may join endogenous lipid processing pathways, and hence ...
Aaron Aponick, Milica Markovic, Shahar Keinan, Arik Dahan, Ellen M. Zimmermann, Shimon Ben-Shabat   +5 more
core   +1 more source

Microelectronics packaging materials: Correlating structure and property using molecular dynamics simulations

, 2022
S.149-186This paper presents a combined experimental and simulative property analysis of cross-linked epoxy resins. Several different molecular modeling methods have been used to evaluate properties ranging from thermo-mechanical to diffusive properties,
Hölck, Ole, Wunderle, Bernhard
core   +1 more source

Molecular modelling of fentanyl analogs

Journal of the Serbian Chemical Society, 2004
Fentanyl is a highly potent and clinically widely used narcotic analgesic. A large number of its analogs have been synthesized, some of which (sufentanil and alfentanyl) are also in clinical use. Theoretical studies, in recent years, afforded a better understanding of the structure-activity relationships of this class of opiates and allowed insight ...
openaire   +3 more sources