A crystal structure of a Non-LTR-retroelement reverse transcriptase and methods of using the same to identify enzymes with improved activity are provided. Mutant reverse transcriptase enzymes and methods of using the same are also provided.

A crystal structure of a Non-LTR-retroelement reverse transcriptase and methods of using the same to identify enzymes with improved activity are provided. Mutant reverse transcriptase enzymes and methods of using the same are also provided.

Electron density map specifying circuitry is configured to accurately reproduce an electron density map of a macromolecule in a solution having a dynamically fluctuating structure. For example, the electron density map circuitry generates a plurality of electron density maps from a measured X-ray scattering profile acquired by measuring a sample, calculates an index representing a degree of coincidence between an X-ray scattering profile calculated from each of the plurality of electron density maps and the measured X-ray scattering profile, and selects a representative electron density map from the plurality of electron density maps based on the calculated index.

Electron density map specifying circuitry is configured to accurately reproduce an electron density map of a macromolecule in a solution having a dynamically fluctuating structure. For example, the electron density map circuitry generates a plurality of electron density maps from a measured X-ray scattering profile acquired by measuring a sample, calculates an index representing a degree of coincidence between an X-ray scattering profile calculated from each of the plurality of electron density maps and the measured X-ray scattering profile, and selects a representative electron density map from the plurality of electron density maps based on the calculated index.

Provided herein are methods of tracking molecular dynamics in three dimensions. In some embodiments, the methods include introducing an incident light toward a second surface of a substrate to induce a plasmonic wave at least proximal to a first surface of the substrate. A population of particles is connected to the first surface of the substrate via one or more first biomolecules. In some embodiments, the methods also include detecting a change in position of the particles in the population along at least three dimensions over a duration from a change in intensity of the incident light reflected at an interface of the first surface of the substrate. Related systems and computer readable media are also provided.

Provided herein are methods of tracking molecular dynamics in three dimensions. In some embodiments, the methods include introducing an incident light toward a second surface of a substrate to induce a plasmonic wave at least proximal to a first surface of the substrate. A population of particles is connected to the first surface of the substrate via one or more first biomolecules. In some embodiments, the methods also include detecting a change in position of the particles in the population along at least three dimensions over a duration from a change in intensity of the incident light reflected at an interface of the first surface of the substrate. Related systems and computer readable media are also provided.

The present invention is directed to water-soluble membrane proteins, methods for the preparation thereof and methods of use thereof.

A system and method for molecular design and simulation is disclosed. In one aspect, a system for simulating a molecular structure includes a processor configured to simulate the molecular structure, a head-mounted display (HMD) configured to display the molecular structure, and at least one handheld input device. The input device may be configured to: receive input from a user, the input being indicative of movement of the handheld input device in 6 degrees-of-freedom (DoF), and selectively map, based on additional user input and at least one property of the molecular structure, one of the DoF to one of a plurality of defined techniques for altering the molecular structure. The processor may be configured to modify the molecular structure based on the received input as mapped to the selected defined technique.

Systems, methods and computer-readable media are described herein for determining a protein's most-likely structural alignment. A maximum likelihood algorithm is utilized that compares possible input protein structural translocations with a template protein. It then calculates the optimally superimposed position for each input protein utilizing a distance-based probability scoring algorithm that accurately manages extreme distances.

Provided herein are methods for rational design of nicotine haptens. More particularly, provided herein are methods for designing, selecting, and synthesizing nicotine haptens and nicotine hapten conjugates. Also provided herein are novel nicotine haptens and methods for using nicotine haptens to treat nicotine addiction.