Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin
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The photoisomerization of the all-trans protonated Schiff base of retinal (SBR+) in solution is highly inefficient. The present theoretical and experimental investigation aims at disclosing the mechanisms of ultrafast, non-reactive relaxation of SBR+ that ...
This paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C3S), portlandite (CH), tobermorites (model C-S-H). Computational techniques applied to these materials include clas ...
We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specifi ...
Polarizable quantum mechanical (QM)/molecular mechanics (MM)-embedding methods are currently among the most promising methods for computationally feasible, yet reliable, production calculations of localized excitations and molecular response properties of ...
Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, b ...
We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simu ...
Roombots (RB) are self-reconfigurable modular robots designed to explore physical structure change by robotic reconfiguration and adaptive locomotion on structured grid environment or unstructured environment. The primary goal of RB is to create adaptive f ...
Recommender systems have been increasingly adopted as personalisation services in e-commerce. They facilitate users to locate items which they would be interested in viewing or purchasing. However, most studies have emphasised on the algorithm's performanc ...
Characteristic timescales associated with the function of biomolecules, like proteins, range from femtoseconds up to minutes, whereas their corresponding spatial extent ranges from few ̊A to μm when associating in large macromolecular complexes. Moreover, ...
The parameterisation of accurate and transferable repulsive potentials is a key ingredient for the self-consistent-charge density functional tight-binding method (SCC-DFTB). In the conventional parameterisation scheme the balanced description of different ...