Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase

Topic 4: Institutional repository success is dependent upon mandates

No Abstract.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/62145/1/1720350410_ftp.pd

Meshing Genus-1 Point Clouds Using Discrete One-Forms

We present an algorithm to mesh point clouds sampled from a closed manifold surface of genus 1. The method relies on a doubly periodic global parameterization of the point cloud to the plane, so no segmentation of the point cloud is required. Based on some recent techniques for parameterizing higher genus meshes, when some mild conditions on the sampling density are satisfied, the algorithm generates a closed toroidal manifold which interpolates the input and is geometrically similar to the sampled surface.Engineering and Applied Science

The meaning of the 'impact factor' in the case of an open-access journal

The dominant model of journal evaluation emerged at the time when there were no open-access journals, and nobody has assessed yet whether this model is able to cope with this modern reality. This commentary attempts to fill the gaps in the common understanding of the role that 'impact factor' should play in evaluation of open-access journals