Cytoplasmic dynein is the most complex cytoskeletal motor protein and is responsible for numerous biological functions. Essential to dynein’s function is its capacity to respond anisotropically to tension, so that its microtubule-binding domains bind mi
Phylogenetic relationships are inferred principally from two classes of data: morphological and molecular. Currently, most phylogenies of extant taxa are inferred from molecules and when morphological and molecular trees conflict the latter are often pre
0.5: glAlphaFunc(GL_GREATER,0.5); 5.8.8 Enable the Z-buffer glDepthFunc(GL_LEQUAL); glEnable(GL_DEPTH_TEST); 5.8.9 Create a queue where multiple threads can add draw buffers with geometry that is ready to be sent to OpenGL 5.8.10 Spawn N threads to draw the ...
The equilibrium geometry of a single ethanol molecule on the rhodium surface (Figure 3.5) shows how the molecule binds with the O atom atop a metal atom with the axis of the HO bond being nearly parallel to the surface of the single crystal and the major axis of the CC bond an angle ...
8. In this test, the polymer specimen, with a defined geometry, is placed within the grips of a tensile testing machine. In the test, one grip is stationary whereas the other moves with a predetermined speed. The response of the material to this imposed elongation is recorded on stress–...
Ab initio methods can accurately predict molecular geometry, such as density functional theory (DFT) [8], but these approaches usually take up to several hours per small molecule [9]. To handle large-scale molecules, people start turning to classical force fields methods, like UFF [10] or ...
The comparison of the (O)N—Co—N(O) angles of 115.6(3)° (molecule A) and 115.9(3)° (molecule B) with those of otherpseudotetrahedral dinitrosyl complexes suggests that the lability of the Py ligands of cation3reflects the compression experienced by the Co(NO)2+molecular portion.Jean-...
for Realistic Solvent (COSMO-RS) developed by Klamt and co-workers [75] was introduced in the single-point DFT calculations, where the Cartesian coordinates were extracted from the geometry optimizations. Representation of the molecular orbitals and molecular structures was done using ADF-GUI [63]....
Accurate molecular representation of compounds is a fundamental challenge for prediction of drug targets and molecular properties. In this study, we present a molecular video-based foundation model, named VideoMol, pretrained on 120 million frames of 2 m
We first examine the simulation results for the fast valence mechanism shown in the top row of Fig. 4, corresponding to trajectories initiated on the S2 (3px/V) state. One-photon excitation to the 3px/V state from the S0 state is symmetry forbidden at the exact equilibrium geometry, but ...