Atomic Reconstruction (itch) Mac OS

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Atomic Reconstruction (itch) Mac OS

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Home > Lehman College > Publications and Research > 330

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Coot displays electron density maps and atomic models and allows model manipulations such as idealization, real space refinement, manual rotation/translation, rigid-body fitting, ligand search, solvation, mutations, rotamers, and Ramachandran idealization. The software is designed to be easy-to-learn for novice users, achieved by ensuring that.

Others began working on the Mac at later dates. Seventy-four days after the introduction of the 'Macintosh,' the company was only able to sell 50,000 units. At the time, Apple refused to license the OS or the hardware.

Publications and Research

Title

Authors

Document Type

Article

Publication Date

7-10-2019

Abstract

Computed, high-resolution, spatial distributions of solvation energy and entropy can provide detailed information about the role of water in molecular recognition. While grid inhomogeneous solvation theory (GIST) provides rigorous, detailed thermodynamic information from explicit solvent molecular dynamics simulations, recent developments in the 3D reference interaction site model (3D-RISM) theory allow many of the same quantities to be calculated in a fraction of the time. However, 3D-RISM produces atomic-site, rather than molecular, density distributions, which are difficult to extract physical meaning from. To overcome this difficulty, we introduce a method to reconstruct molecular density distributions from atomic site density distributions. Furthermore, we assess the quality of the resulting solvation thermodynamics density distributions by analyzing the binding site of coagulation Factor Xa with both GIST and 3D-RISM. We find good qualitative agreement between the methods for oxygen and hydrogen densities as well as direct solute-solvent energetic interactions. However, 3D-RISM predicts lower energetic and entropic penalties for moving water from the bulk to the binding site.

COinS

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Smooth Roller is a ball-rolling game based on smoothly curved surfaces and strategic physics.
Roll the ball from its starting position and make contact with the finishing cylinder.

The amount of energy you have in each level is limited.
The ball will fall through holes in the surface.
Gold blocks will move when hit.
Blue pyramids won't budge.
Green attractors will pull you towards them.
Red repellers will push you away from them.

Be judicious with your energy.
Small bursts of force on the ball are all that is needed.