Results 41 to 50 of about 8,584,903 (389)

Time-reversible Born-Oppenheimer molecular dynamics [PDF]

, 2006
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time.
Anders M. N. Niklasson, C. J. Tymczak, D. Marx, Matt Challacombe, R. D. Ruth   +4 more
core   +1 more source

Structure and dynamics of the E. coli chemotaxis core signaling complex by cryo-electron tomography and molecular simulations [PDF]

, 2020
To enable the processing of chemical gradients, chemotactic bacteria possess large arrays of transmembrane chemoreceptors, the histidine kinase CheA, and the adaptor protein CheW, organized as coupled core-signaling units (CSU). Despite decades of study,
Cassidy, Keith, Himes, Benjamin A., Luthey-Schulten, Z., Ma, Jun, Parkinson, John S., Stansfeld, Phillip J., Sun, Dapeng, Zhang, Peijun, Zhao, Gongpu   +8 more
core   +1 more source

Ab-Initio Molecular Dynamics

, 2013
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems.
Alavi, Alder, Almlöf, Alonso, Andrade, Arias, Baroni, Bendt, Benoit, Berendsen, Berne, Binder, Binder, Blöchl, Blöchl, Blöchl, Born, Bornemann, Briggs, Camellone, Car, Caravati, Caravati, Caravati, Caravati, Caravati, Caravati, Ceperley, Ceperley, Ceriotti, Ceriotti, Chandler, Cucinotta, Dai, Dreizler, Ehrenfest, Engel, Ferguson, Fermi, Feynman, Feynman, Foulkes, Frenkel, Galli, Gan, Gilbert, Gillan, Goedecker, Goedecker, Guidon, Guidon, Guidon, Habershon, Harriman, Harris, Hartree, Hassanali, Hellmann, Herbert, Hohenberg, Hutter, Iannuzzi, Jones, Kalos, Khaliullin, Khaliullin, Koch, Kohanoff, Kohn, Kohn, Kolafa, Kolafa, Krack, Krack, Krack, Krajewski, Kresse, Kresse, Kresse, Kühne, Kühne, Kühne, Kühne, Laasonen, Landau, Levy, Lieb, Lippert, Lippert, Liu, Los, Los, Luduena, Luduena, Martin, Martyna, Marx, Marx, Marzari, McWeeny, Mermin, Metropolis, Modine, Morrone, Mostofi, Niklasson, Niklasson, Palser, Parr, Parrinello, Pascal, Pastore, Payne, Perdew, Pulay, Putrino, Rahman, Rapacioli, Rapaport, Ricci, Richters, Röhrig, Scheffler, Schlegel, Schmid, Selloni, Sharma, Smargiassi, Tangney, Tangney, Thomas, Thomas, Todorova, Tuckerman, Tuckerman, Tymczak, VandeVondele, VandeVondele, VandeVondele, Yang, Zhang   +140 more
core   +1 more source

A Quantitative Study of Internal and External Interactions of Homodimeric Glucocorticoid Receptor Using Fluorescence Cross-Correlation Spectroscopy in a Live Cell

Scientific Reports, 2017
Glucocorticoid receptor (GRα) is a well-known ligand-dependent transcription-regulatory protein. The classic view is that unliganded GRα resides in the cytoplasm, relocates to the nucleus after ligand binding, and then associates with a specific DNA ...
Manisha Tiwari, Sho Oasa, Johtaro Yamamoto, Shintaro Mikuni, Masataka Kinjo   +4 more
doaj   +1 more source

Online surveillance of media health event reporting in Nepal: digital disease detection from a One Health perspective

BMC International Health and Human Rights, 2017
Background Traditional media and the internet are crucial sources of health information. Media can significantly shape public opinion, knowledge and understanding of emerging and endemic health threats.
Jessica S. Schwind, Stephanie A. Norman, Dibesh Karmacharya, David J. Wolking, Sameer M. Dixit, Rajesh M. Rajbhandari, Sumiko R. Mekaru, John S. Brownstein   +7 more
doaj   +1 more source

Are hydrodynamic interactions important in the kinetics of hydrophobic collapse?

, 2012
We study the kinetics of assembly of two plates of varying hydrophobicity, including cases where drying occurs and water strongly solvates the plate surfaces.
Berne, B. J., Li, Jingyuan, Morrone, Joseph A.   +2 more
core   +1 more source

Metagenomic analysis of human, animal, and environmental samples identifies potential emerging pathogens, profiles antibiotic resistance genes, and reveals horizontal gene transfer dynamics

Scientific Reports
Antimicrobial resistance (AMR) poses a significant threat to global health. The indiscriminate use of antibiotics has accelerated the emergence and spread of drug-resistant bacteria, compromising our ability to treat infectious diseases.
Rajindra Napit, Anupama Gurung, Ajit Poudel, Ashok Chaudhary, Prajwol Manandhar, Ajay Narayan Sharma, Samita Raut, Saman Man Pradhan, Jyotsna Joshi, Mathilde Poyet, Mathieu Groussin, Rajesh M. Rajbhandari, Dibesh B. Karmacharya   +12 more
doaj   +1 more source

Quantum optical measurements with undetected photons through vacuum field indistinguishability

Scientific Reports, 2017
Quantum spectroscopy and imaging with undetected idler photons have been demonstrated by measuring one-photon interference between the corresponding entangled signal fields from two spontaneous parametric down conversion (SPDC) crystals.
Sun Kyung Lee, Tai Hyun Yoon, Minhaeng Cho   +2 more
doaj   +1 more source

From molecular dynamics to Brownian dynamics [PDF]

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2014
Three coarse-grained molecular dynamics (MD) models are investigated with the aim of developing and analysing multi-scale methods which use MD simulations in parts of the computational domain and (less detailed) Brownian dynamics (BD) simulations in the remainder of the domain. The first MD model is formulated in one spatial dimension.
openaire   +4 more sources

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source