A system and method for testing of active molecules using simulation of skin membrane have been provided. The present disclosure provides a molecular level model of the skins upper protective layer Stratum-Corneum. The systems consist of a molecular model of the skins upper layer stratum corneum and permeate molecules. A protocol have been developed to perform molecular dynamics simulations which can be automated. The system predicts the permeability, partition coefficient and diffusivity of different active molecules like drugs and cosmetics through mentioned skin model using multiple molecule in single window constrained molecular dynamics simulations.

A composition includes a solvent, a catalyst, a polysiloxane including methyl and phenyl pendant groups, and a crosslinker comprising at least one of a phenylene disilyl group and para-disilyl phenylene group. Exemplary crosslinkers include bis silyl benzene, bis alkoxysilane, 1,3 bistriethoxysilyl benzene, and 1,4 bistriethoxysilyl benzene 2,6-bis(triethoxysilyl)-naphthalene, 9,10-bis(triethoxysilyl)-anthracene, and 1,6-bis(trimethoxysilyl)-pyrene.

A atomtronics station and a cloud-based server cooperate to provide Bose-Einstein condensates as a service (ATaaS). The atomtronics station serves as a system for implementing “recipes” for producing, manipulating, and/or using atomtronic devices based on cold atoms that are, in some respects, analogous to classical electronic devices based on electricity. The cloud-based server acts as an interface between the station (or stations) and authorized users of account holders. To this end the server hosts an account manager and a session manager. The account manager manages accounts and associated account-based and user-specific permissions that define what actions any given authorized user for an account may perform with respect to an atomtronics station. The session manager controls (in some cases, real-time) interactions between a user and an atomtronics station, some interactions allowing a user to select a recipe based on results returned earlier in the same session.

A atomtronics station and a cloud-based server cooperate to provide Bose-Einstein condensates as a service (ATaaS). The atomtronics station serves as a system for implementing “recipes” for producing, manipulating, and/or using atomtronic devices based on cold atoms that are, in some respects, analogous to classical electronic devices based on electricity. The cloud-based server acts as an interface between the station (or stations) and authorized users of account holders. To this end the server hosts an account manager and a session manager. The account manager manages accounts and associated account-based and user-specific permissions that define what actions any given authorized user for an account may perform with respect to an atomtronics station. The session manager controls (in some cases, real-time) interactions between a user and an atomtronics station, some interactions allowing a user to select a recipe based on results returned earlier in the same session.

In some aspects, a quantum simulation method includes generating a set of models representing a quantum system. The set of models includes subsystem models representing respective fragments of the quantum system. The quantum system is simulated by operating the set of models on a computer system that includes a classical processor unit and multiple unentangled quantum processor units (QPUs), and the unentangled QPUs operate the respective subsystem models. In some examples, density matrix embedding theory (DMET) is used to compute an approximate ground state energy for the quantum system.

A bipartite graph structure is utilized to better store data. The bipartite graph structure may be used in a biochemical database to efficiently store a variety of molecules and processes that might occur between the molecules. Molecules are represented as molecule nodes, which may have metadata fields including a molecule name, a molecule type, a molecular formula, a sequence, a molecular charge, a set of molecular properties, and a set of component molecules. Processes operating on the molecules are represented by process nodes, which may have metadata fields including a process name, a set of process roles, a set of process properties, and a set of sub-processes. Edges, called roles, each associate a molecule node with a process node and represent the role the associated molecule plays in the associated process. The roles may contain metadata identifying the role type and the stoichiometry coefficient of the molecule in the process.

There is provided a quantum circuit based system configured to model infinite-size systems, in which one or more quantum circuits are configured as an infinite tensor network representation of quantum states of effectively infinite physical or chemical systems.

Provided herein are methods of analyzing simulated solvent-mediated molecular interactions. The methods include defining a plurality of three-dimensional (3D) grids of voxels on simulated target molecules solvated with simulated solvent molecules to produce a 3D simulation structure. The simulated solvent molecules include simulated nonionic solvent molecules and simulated ionic solvent molecules. A first 3D grid of the plurality of 3D grids includes a first spatial resolution and is defined on the simulated nonionic solvent molecules. A second 3D grid of the plurality of 3D grids includes a second spatial resolution that differs from the first spatial resolution and is defined on the simulated ionic solvent molecules. Related systems and computer readable media are also provided.

Provided herein are methods of analyzing simulated solvent-mediated molecular interactions. The methods include defining a plurality of three-dimensional (3D) grids of voxels on simulated target molecules solvated with simulated solvent molecules to produce a 3D simulation structure. The simulated solvent molecules include simulated nonionic solvent molecules and simulated ionic solvent molecules. A first 3D grid of the plurality of 3D grids includes a first spatial resolution and is defined on the simulated nonionic solvent molecules. A second 3D grid of the plurality of 3D grids includes a second spatial resolution that differs from the first spatial resolution and is defined on the simulated ionic solvent molecules. Related systems and computer readable media are also provided.

Aspects of the present disclosure describe systems and methods for molecular dynamics analysis of condensed matter and its transformations, including liquids, solids, aerosols, surfaces, and nanoparticles. In accordance with one embodiment, a computer system determines a force associated with a plurality of particles in a system, where the determining of the force is based on a potential energy function that comprises a first term proportional to the total charge of the system, and where the total charge is an integer. The computer system determines, based on the force, the position and velocity of a particle at a particular point in time, and an intermolecular property of the system is estimated based on the position and velocity.