Simbiome is a curated, online electronic resource that organizes and presents relevant resources for physics-based simulation of biomedical structures and related entities in biology and life sciences.
Repository of information about the 3D structures of large biological molecules, including proteins and nucleic acids, and their relationships to sequence, function, and disease.
PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed.
The objectives of the Journal are:
to publish papers based upon authoritative lectures presented at IUPAC sponsored conferences, symposia and workshops.
to publish papers or collections of papers by invitation, as special topic features.
to publish IUPAC Recommendations on nomenclature, symbols and units.
to publish IUPAC Technical Reports on standardization, recommended procedures, collaborative studies, data compilations, etc.
Encyclopedia on the structure and function of proteins, RNA, DNA, and other macromolecules, and their assemblies and interactions with small molecules.
HYDROPRO computes the hydrodynamic properties of rigid macromolecules (globular proteins, small nucleic acids, etc) from their atomic-level structure, as specified by the atomic coordinates taken from a PDB file supplied by the user, from which the proper
POTLIB is an online library of global and semiglobal potential energy surface subprograms for calculating Born-Oppenheimer energies as a function of nuclear geometry. The library currently features more than 250 potential energy routines for a wide range of chemical systems. Our goal is to facilitate chemical dynamics research by collecting and disseminating a comprehensive collection of state-of-the-art potential energy routines (developed by a wide, international group of researchers) with systematic and well-defined interfaces for use with chemical dynamics programs.
This site contains details of various point-group symmetries, their inter-relations and specific information regarding dipole-transition selection rules.