Results 71 to 80 of about 8,584,903 (389)

Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development

Processes, 2020
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug development process. In this review, we give a broad overview of the current application possibilities of MD in drug discovery and pharmaceutical development. Starting
O. Salo-Ahen, Ida Alanko, Rajendra N. Bhadane, A. Bonvin, R. Honorato, Shakhawat Hossain, A. Juffer, A. Kabedev, M. Lahtela-Kakkonen, A. S. Larsen, E. Lescrinier, P. Marimuthu, M. Mirza, G. Mustafa, Ariane Nunes-Alves, Tatu Pantsar, A. Saadabadi, Kalaimathy Singaravelu, Michiel Vanmeert   +18 more
semanticscholar   +1 more source

Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?

FEBS Letters, EarlyView.
This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source

Orientational relaxations in solid (1,1,2,2)tetrachloroethane [PDF]

, 2016
We employ dielectricspectroscopy and molecular dynamic simulations to investigate the dipolar dynamics in the orientationally disordered solid phase of (1,1,2,2)tetrachloroethane.
Macovez, Roberto, Mitsari, Efstratia, Romanini, Michela, Serra, Pablo, Tamarit Mur, José Luis, Tripathi, Pragya, Zuriaga, Jose Mariano   +6 more
core   +3 more sources

Molecular bases of circadian magnesium rhythms across eukaryotes

FEBS Letters, EarlyView.
Circadian rhythms in intracellular [Mg2+] exist across eukaryotic kingdoms. Central roles for Mg2+ in metabolism suggest that Mg2+ rhythms could regulate daily cellular energy and metabolism. In this Perspective paper, we propose that ancestral prokaryotic transport proteins could be responsible for mediating Mg2+ rhythms and posit a feedback model ...
Helen K. Feord, Gerben van Ooijen
wiley   +1 more source

STAG2 loss in Ewing sarcoma alters enhancer-promoter contacts dependent and independent of EWS::FLI1

EMBO Reports
Cohesin complexes carrying STAG1 or STAG2 organize the genome into chromatin loops. STAG2 loss-of-function mutations promote metastasis in Ewing sarcoma, a pediatric cancer driven by the fusion transcription factor EWS::FLI1. We integrated transcriptomic
Daniel Giménez-Llorente, Ana Cuadrado, María José Andreu, Inmaculada Sanclemente-Alamán, Maria Solé-Ferran, Miriam Rodríguez-Corsino, Ana Losada   +6 more
doaj   +1 more source

Programming an interpreter using molecular dynamics [PDF]

, 2007
PGA (ProGram Algebra) is an algebra of programs which concerns programs in their simplest form: sequences of instructions. Molecular dynamics is a simple model of computation developed in the setting of PGA, which bears on the use of dynamic data ...
C. A. Middelburg, C. A. Middelburg, C. A. Middelburg, J. A. Bergstra, J. A. Bergstra, J. A. Bergstra   +5 more
core   +4 more sources

Molecular Dynamics Simulation of Sympathetic Crystallization of Molecular Ions

, 2003
It is shown that the translational degrees of freedom of a large variety of molecules, from light diatomic to heavy organic ones, can be cooled sympathetically and brought to rest (crystallized) in a linear Paul trap.
A. Fioretti, C.A. Leach, Claus Lämmerzahl, D. Larson, E. Kovalchuk, H. Bethlem, H. Bethlem, Hilico, I. Waki, J. Fenn, J. Pearson, J. Prestage, J. Schiffer, J.D. Weinstein, K. Mølhave, L. Hornekær, M. Raizen, M. van Eijkelenborg, R. Drullinger, R. Hasse, S. Barlow, Stephan Schiller, T. Baba, T. Baba, T. Baba, T. Baba, T. Beier, T. Harmon, T. Takekoshi, W. Paul, W. Wing, Y. Kai   +31 more
core   +1 more source

Interplay between circadian and other transcription factors—Implications for cycling transcriptome reprogramming

FEBS Letters, EarlyView.
This perspective highlights emerging insights into how the circadian transcription factor CLOCK:BMAL1 regulates chromatin architecture, cooperates with other transcription factors, and coordinates enhancer dynamics. We propose an updated framework for how circadian transcription factors operate within dynamic and multifactorial chromatin landscapes ...
Xinyu Y. Nie, Jerome S. Menet
wiley   +1 more source

Dynamical importance of van der Waals saddle and excited potential surface in C(1D)+D2 complex-forming reaction

Nature Communications, 2017
It is commonly held that van der Waals wells are inevitable in chemical reactions. Here, the authors show that weak van der Waals forces in the entrance channel of a prototypical complex-forming reaction cause a van der Waals saddle instead, with ...
Zhitao Shen, Haitao Ma, Chunfang Zhang, Mingkai Fu, Yanan Wu, Wensheng Bian, Jianwei Cao   +6 more
doaj   +1 more source

Increased intracellular crowding during hyperosmotic stress

Scientific Reports, 2023
Hyperosmotic stress activates in live cells numerous processes and also promotes intracellular protein/RNA aggregation and phase separation. However, the time course and the extent of these changes remain largely uncharacterized.
Akira Kitamura, Sho Oasa, Haruka Kawaguchi, Misato Osaka, Vladana Vukojević, Masataka Kinjo   +5 more
doaj   +1 more source