Results 81 to 90 of about 8,193,792 (388)
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 +31 more
core +1 more source
Phase behaviour and dynamics in primitive models of molecular ionic liquids [PDF]
, 2011 The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and cation-shape anisotropy,
Camp, P. J., Ganzenmüller, G. C.
core +4 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 +2 more
openaire +4 more sources
A stepwise emergence of evolution in the RNA world
FEBS Letters, EarlyView.How did biological evolution emerge from chemical reactions? This perspective proposes a gradual scenario of self‐organization among RNA molecules, where catalytic feedback on random mixtures plays the central role. Short oligomers cross‐ligate, and self‐assembly enables heritable variations. An event of template‐externalization marks the transition to
Philippe Nghe
wiley +1 more source
FEBS Letters, EarlyView.UDP‐glucuronic acid 4‐epimerase (UGAepi) catalyzes NAD+‐dependent interconversion of UDP‐glucuronic acid (UDP‐GlcA) and UDP‐galacturonic acid (UDP‐GalA) via C4‐oxidation, 4‐keto‐intermediate rotation, and C4‐reduction. Here, Borg et al. examined the role of the substrate's carboxylate group in the enzymic mechanism by analyzing NADH‐dependent reduction
Annika J. E. Borg +2 more
wiley +1 more source
Nonequilibrium molecular dynamics
Condensed Matter Physics, 2005 Nonequilibrium Molecular Dynamics is a powerful simulation tool. Like its equilibrium cousin, nonequilibrium molecular dynamics is based on time-reversible equations of motion. But unlike conventional mechanics, nonequilibrium molecular dynamics provides a consistent microscopic basis for the irreversible macroscopic Second Law of Thermodynamics.
Hoover, Wm.G., Hoover, C.G.
openaire +4 more sources
FEBS Letters, EarlyView.B cells sense external mechanical forces and convert them into biochemical signals through mechanotransduction. Understanding how malignant B cells respond to physical stimuli represents a groundbreaking area of research. This review examines the key mechano‐related molecules and pathways in B lymphocytes, highlights the most relevant techniques to ...
Marta Sampietro +2 more
wiley +1 more source
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 +6 more
doaj +1 more source
Coulomb Interactions via Local Dynamics: A Molecular--Dynamics Algorithm
, 2004 We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field.
+12 more
core +1 more source
Dynamics of molecular systems [PDF]
The European Physical Journal D, 2018 2 pags. -- Contribution to the Topical Issue \ Dynamics of Molecular Systems (MOLEC 2016)
García Vela, Alberto +2 more
openaire +3 more sources