Calculating free energy profiles using entropy as a reaction coordinate: Application to water nucleationWaterFree energyEntropyNucleationWe identify the nucleation pathway for a liquid droplet of a water-like system. In order to calculate the free energy barrier associated with the droplet formation, we...
Here, we demonstrate that analysis of the wavefunction tile along a reaction coordinate reveals the electron movements depicted by the curly arrow notation for several reactions. The Diels–Alder reaction is revealed to involve the separation and counter propagation of electron spins. This unprecedented...
For example, the physical chemistry of protein–protein interactions is fundamental to the molecular mechanisms of the cytoskeleton2. Kinesin and dynein motor proteins precisely regulate and coordinate changes in motor-filament binding affinity as a function of their mechanochemical cycles as they walk ...
K Higashi,S Myojin - US 被引量: 58发表: 2002年 An Improved Model for Calculating Tunneling Current in Nanocrystal Memory A methodology to compute tunneling currents in a nanocrystal (NC) memory cell is presented to reveal the positive impact of using metal NCs as storage node... AA Pavel,...
at a speed of V in arch bridge, bridge radius is R, the highest point of the pressure on the deck for vehicle bridge? Pressure on the highest point of the bridge deck car? Of a: car as the research object B: analyses the forces on the car: subjected to gravity and the ...
The method allows for significantly enhanced sampling of reaction coordinate space. The free energies associated with the ring pucker motion of β-D-ribose (a furanose) and β-D-glucose (a pyranose) were calculated. These can be used to interpret catalytic mechanisms of glycosylases.Barnett...
The method allows for significantly enhanced sampling of reaction coordinate space. The free energies associated with the ring pucker motion of 0-D-ribose (a furanose) and 0-D-glucose (a pyranose) were calculated. These can be used to interpret catalytic mechanisms of glycosylases.Christopher B...
Generator-Coordinate MethodK MatrixA formalism based on the generator co-ordinate method (GCM) for reactions is derived to test approximations in the most commonly used methods for calculating the rearrangement amplitudes: namely the distorted wave Born approximation (DWBA), the coupled channel Born ...