Results 61 to 70 of about 1,038,801 (318)

MOLECULAR DYNAMICS OF THE ENCEPHALON [PDF]

American Journal of Psychiatry, 1889
n ...
openaire   +2 more sources

Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics [PDF]

Journal of Chemical Theory and Computation, 2010
An extension of the constant pH method originally implemented by Mongan et al. (J. Comput. Chem.2004, 25, 2038-2048) is proposed in this study. This adapted version of the method couples the constant pH methodology with the enhanced sampling technique of accelerated molecular dynamics, in an attempt to overcome the sampling issues encountered with ...
Williams, Sarah L, de Oliveira, César Augusto F, McCammon, J Andrew   +2 more
openaire   +3 more sources

The effect of environment on the stability of an integral membrane helix: molecular dynamics simulations of surfactant protein C in chloroform, methanol and water

, 1995
A series of three molecular dynamics simulations at 300 K in explicit solvent environments of chloroform, methanol and water has been performed on the pulmonary surfactant lipoprotein, SP-C, comprising several consecutive valine residues in order to ...
JOHANSSON, J, Johansson, Jan, Mark, Alan E., KOVACS, H, MARK, AE, Vangunsteren, Wilfred F. van, Kovacs, H., VANGUNSTEREN, WF, Mark, A.E., Gunsteren, W.F.van, Johansson, J., Kovacs, Helena   +11 more
core   +1 more source

Spatiotemporal and quantitative analyses of phosphoinositides – fluorescent probe—and mass spectrometry‐based approaches

FEBS Letters, EarlyView.
Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho, Shin Morioka, Junko Sasaki, Takehiko Sasaki   +3 more
wiley   +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

Molecular modelling of meso- and nanoscale dynamics [PDF]

, 2008
Molecular modelling of meso- and nanoscale dynamics is concerned with length and time scales that are in the transition zone from molecular to continuum models.
Kalweit, Marco
core  

Determining the structure of interfacial peptide films: comparing neutron reflectometry and molecular dynamics simulations

, 2014
The peptides AM1 and Lac21E self-organize into switchable films at an air-water interface. In an earlier study, it was proposed that both AM1 and Lac21E formed monolayers of α-helical peptides based on consistency with neutron reflectivity data.
Xue, Ying, Mark, Alan E., Poger, D., Middelberg, A., He, Lizhong, Poger, David, He, L., Middelberg, Anton P. J., Ying Xue, David Poger, Alan E. Mark, Mark, A., Lizhong He, Anton P. J. Middelberg, Xue, Y.   +14 more
core   +1 more source

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
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

Dynamical Non-Equilibrium Molecular Dynamics [PDF]

Entropy, 2013
In this review, we discuss the Dynamical approach to Non-Equilibrium Molecular Dynamics (D-NEMD), which extends stationary NEMD to time-dependent situations, be they responses or relaxations. Based on the original Onsager regression hypothesis, implemented in the nineteen-seventies by Ciccotti, Jacucci and MacDonald, the approach permits one to ...
Giovanni Ciccotti, FERRARIO, Mauro
openaire   +2 more sources