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GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of o...
The Chemistry and Applications of Metal-Organic Frameworks
Background Metal-organic frameworks (MOFs) are made by linking inorganic and organic units by strong bonds (reticular synthesis). The flexibility with which the constituents’ ge...
GENEPOP (Version 1.2): Population Genetics Software for Exact Tests and Ecumenicism
Journal Article GENEPOP (Version 1.2): Population Genetics Software for Exact Tests and Ecumenicism Get access M. Raymond, M. Raymond Institut des Sciences de l'Evolution, URA C...
Dictionary of protein secondary structure: Pattern recognition of hydrogen‐bonded and geometrical features
Abstract For a successful analysis of the relation between amino acid sequence and protein structure, an unambiguous and physically meaningful definition of secondary structure ...
Integrative Analysis of Complex Cancer Genomics and Clinical Profiles Using the cBioPortal
The cBioPortal enables integration, visualization, and analysis of multidimensional cancer genomic and clinical data.
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms...