Advancing first principle-based molecular dynamics of biological systems with machine learning
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Metallo-beta-lactamases (M beta Ls) are Zn(II)-based bacterial enzymes that hydrolyze beta-lactam antibiotics, hampering their beneficial effects. In the most relevant subclass (B1), X-ray crystallography studies on the enzyme from point to either two zinc ...
We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electr ...
We present a new generation of coarse-grained (CG) potentials that account for a simplified electrostatic description of soluble proteins. The treatment of permanent electrostatic dipoles of the backbone and polar side-chains allows to simulate proteins, p ...
This Master project concerns the electrostatic motors and focus essentially on the transverse force producing the torque. A study of this force is done with a glass sample and an electret sample under different input parameters such as the applied voltage, ...
An integrated computational approach built on quantum mechanical (QM) methods, purposely tailored inter-and intra-molecular force fields and continuum solvent models combined with time-independent and timedependent schemes to account for nuclear motion eff ...
In order to apply the molecular dynamics (MD) method to simulate modulated phases in organic materials, a compensating external pressure tensor is proposed to compensate for the deficiencies of the force field applied in the simulation. MD can well reprodu ...
We present an application of the conformal mapping (CM) method to determine the magnetic field and force in an electromechanical actuator. First, we show how to find, using a special type of CM known as the Schwarz-Christoffel mapping, the magnetic field i ...
The invention relates to an apparatus for performing chemical assays in an aqueous medium. The apparatus contains a reaction chamber(s) and a liquid in-flow channel connected to each chamber. The flow of liquid through the fluid in-flow channel to the reac ...
This paper presents an initial state of the art about the estimation of the sound power emitted by electrical machines. The paper proposes a new method, more accurate, to evaluate the sound power emitted by a PM machine by a 3D FEM mechanical analysis. It ...
Mol. dynamics simulations at 298 K are used to study an aq. dissolved dye (eosin Y) adsorbed at the TiO2(1 1 0) surface to ext. static and dynamic information of solvation. Differences in the phys. behavior of the dye at the surface and in bulk H2O are com ...
