Abstract: Wordom is a versatile, user-friendly, and efficient program for manipulation and analysis of molecular structures and dynamics. The following new analysis modules have b...
Michele Seeber, Angelo Felline, Francesco Raimondi...
Abstract: A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with HartreeFock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capab...
H. Lee Woodcock III, Milan Hodoscek, Andrew T. B. ...
: We investigate the parallel scaling of the GROMACS molecular dynamics code on Ethernet Beowulf clusters and what prerequisites are necessary for decent scaling even on such clust...
Carsten Kutzner, David van der Spoel, Martin Fechn...
: It has tremendous values for both drug discovery and basic research to develop a solid bioinformatical tool for guiding peptide reagent design. Based on the physical and chemical...
Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Cheng-Hua Wang,...
: This paper first comments on the surprisingly poor status that Quantum Chemistry has offered to the fantastic intuition of Lewis concerning the distribution of the electrons in ...