Results 31 to 40 of about 40,293 (288)

First-Principle Study of Ca₃Y₂Ge₃O₁₂ Garnet: Dynamical, Elastic Properties and Stability under Pressure

Crystals, 2022
We present here an ab initio study under the framework of the Density Functional Theory of the Ca3Y2Ge3O12 garnet. Our study focuses on the analysis of the structural, electronic, dynamic, and elastic properties of this material under hydrostatic ...
Alfonso Muñoz, Plácida Rodríguez-Hernández   +1 more
doaj   +1 more source

Enzyme activity below the dynamical transition at 220K [PDF]

, 1998
Enzyme activity requires the activation of anharmonic motions, such as jumps between potential energy wells. However, in general, the forms and time scales of the functionally important anharmonic dynamics coupled to motion along the reaction coordinate ...
Smith, Jeremy C., Ferrand, Michel, Finney, John L., Dunn, Rachel, Hery, Stephanie, Dunn, Rachel V., Daniel, Roy M., Ferrand M, Daniel RM, Finney J L, Dunn R, Hery S, Smith JC   +12 more
core   +1 more source

A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds

Molecules, 2015
We present an on-line database of all-atom force-field parameters and molecular properties of compounds with antimicrobial activity (mostly antibiotics and some beta-lactamase inhibitors).
Giuliano Malloci, Attilio Vittorio Vargiu, Giovanni Serra, Andrea Bosin, Paolo Ruggerone, Matteo Ceccarelli   +5 more
doaj   +1 more source

Structure and dynamic properties of nucleosome core particles [PDF]

FEBS Letters, 2004
It is now widely recognized that the packaging of genomic DNA, together with core histones, linker histones, and other functional proteins into chromatin profoundly influences nuclear processes such as transcription, replication, DNA repair, and recombination.
Chakravarthy, Srinivas, Park, Young-Jun, Chodaparambil, Jayanth, Edayathumangalam, Rajeswari S., Luger, Karolin   +4 more
openaire   +2 more sources

Enzyme dynamics and activity: timescale dependence of dynamical transitions in glutamate dehydrogenase solution [PDF]

, 1999
We have examined the temperature dependence of motions in a cryosolution of the enzyme glutamate dehydrogenase (GDH) and compared these with activity.
Ferrand M, Daniel RM, Daniel, Roy, Thomas, Ferrand, Michel, Finney J L, Daniel, Roy,, Finney, John, Dunn R, Reat, Valerie, Reat V, Smith, Jeremy C., Smith, Jeremy, Finney, John L., Dunn, Rachel, Dunn, Rachel V., Smith JC, Daniel, Roy M., John L. Finney, Roy M. Daniel, Michel Ferrand, Valérie Réat, Jeremy C. Smith, Rachel Dunn   +22 more
core   +1 more source

Brownian Dynamics Simulation of Protein Solutions: Structural and Dynamical Properties [PDF]

Biophysical Journal, 2010
The study of solutions of biomacromolecules provides an important basis for understanding the behavior of many fundamental cellular processes, such as protein folding, self-assembly, biochemical reactions, and signal transduction. Here, we describe a Brownian dynamics simulation procedure and its validation for the study of the dynamic and structural ...
Mereghetti, Paolo, Gabdoulline, Razif R., Wade, Rebecca C.   +2 more
openaire   +2 more sources

Structural and Dynamic Properties of the Human Prion Protein [PDF]

Biophysical Journal, 2014
Prion diseases involve the conformational conversion of the cellular prion protein (PrP(C)) to its misfolded pathogenic form (PrP(Sc)). To better understand the structural mechanism of this conversion, we performed extensive all-atom, explicit-solvent molecular-dynamics simulations for three structures of the wild-type human PrP (huPrP) at different pH
Chen, Wei, van der Kamp, Marc W, Daggett, Valerie   +2 more
openaire   +3 more sources

The Impact of Lipid Digestion on the Dynamic and Structural Properties of Micelles [PDF]

Small, 2021
AbstractSelf‐assembled, lipid‐based micelles, such as those formed by the short‐chain phosphocholine, dihexanoylphosphatidylcholine (2C6PC), are degraded by the pancreatic enzyme, phospholipase A2 (PLA2). Degradation yields 1‐hexanoyl‐lysophosphocholine (C6LYSO) and hexanoic acid (C6FA) products.
Demi L. Pink, Fabrizia Foglia, David J. Barlow, M. Jayne Lawrence, Christian D. Lorenz   +4 more
openaire   +4 more sources

Robust synchronization for 2-D discrete-time coupled dynamical networks [PDF]

, 2012
This is the post-print version of the Article. The official published version can be accessed from the link below - Copyright @ 2012 IEEEIn this paper, a new synchronization problem is addressed for an array of 2-D coupled dynamical networks.
Liu, X, Liang, J, Wang, Z, Louvieris, P
core   +1 more source

Rényi Entropies of Dynamical Systems: A Generalization Approach [PDF]

Journal of Mahani Mathematical Research, 2023
Entropy measures have received considerable attention in quantifying the structural complexity of real-world systems and are also used as measures of information obtained from a realization of the considered experiments. In the present study, new notions
Zahra Eslami Giski, Hossein Fathizadeh, Somayeh Ghiasi Hafezi   +2 more
doaj   +1 more source