Schrodinger Suite 2010 CRACKED [DCHIM]
Giovanna Qiu
We thank Drs. Robert Konecny and Brain Fox for their help with the Schrödinger suite. This work was supported by NIH Grant GM20501 (to E.A.D.). Work in the J.A.M. group is supported in part by the National Science Foundation (NSF), NIH, Howard Hughes Medical Institute, and NBCR (National Biomedical Computation Resource). Anton computer time was provided by the MMBioS through Grant P41GM103712-S1 from the NIH and the Pittsburgh Supercomputing Center. The Anton machine at PSC (Pittsburgh Supercomputing Center) was generously made available by D.E. Shaw Research. This work used the XSEDE (Extreme Science and Engineering Discovery Environment), which is supported by NSF Grant ACI-1053575.
Openbabel GUI 2.4.118, Acpype19, Gromacs 201820,21,22, AutoDock Tools 4.223, AutoDock Vina 2.024, Pymol 2.3 (The PyMOL Molecular Graphics System, Version 2.3 Schrödinger, LLC), Python 2.7.6 (Python Software Foundation), PoseView 1.1.2 (ZBH University of Hamburg, BioSolveIT GmbH), Omega 2.5.1.4 (OpenEye Scientific Software)25, PLIP 1.3.226, Maestro suite 2020.4, Schrödinger LLC, and the Shuttlemol suite of HPC scripts for Virtual Screening ( -hpc.eu), Statgraphics 19 (Statgraphics Technologies, Inc).
A significant advantage of ML is that the parameters of the wavefunctions or orbitals need not be determined from linear algebra the way basis coefficients usually are. ML is therefore well suited to solve non-linear equations [40, 77, 161, 162]. Specifically in the context of ab initio calculations, this has the potential to solve the Kohn-Sham equation directly without self-consistent field cycling. This direction is little explored and also deserves further studies.
e2b47a7662