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Biophysical Journal, ISSN 0006-3495, 04/2015, Volume 108, Issue 8, p. 1843
  Coarse-grained (CG) models in molecular dynamics (MD) are powerful tools to simulate the dynamics of large biomolecular systems on micro- to millisecond... 
Molecules | Simulation | Software | Ribonucleic acid--RNA | Optimization
Journal Article
RNA, ISSN 1355-8382, 02/2019, Volume 25, Issue 2, pp. 173 - 192
Journal Article
Nucleic Acids Research, ISSN 0305-1048, 01/2017, Volume 45, Issue 2, pp. 987 - 1004
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 10/2016, Volume 452, p. 82
Understanding the structure and function of RNA and DNA systems depends partly on our comprehension of the binding features of metal ions to nucleobases. Such... 
Water chemistry | Transition metals | Molecular structure | Alkali metals | Nitrogen atoms | Nucleic acids | Ribonucleic acid--RNA | Nitrogen | Crystallography | Nuclei | Molecular chains | Ribonucleic acids | Atomic structure | Deoxyribonucleic acid--DNA | Binding sites | Crystal structure | Metal ions
Journal Article
Nucleic Acids Research, ISSN 0305-1048, 01/2017, Volume 45, Issue 2, pp. 987 - 1004
Journal Article
Biophysical Journal, ISSN 0006-3495, 04/2015, Volume 108, Issue 8, pp. 1843 - 1847
Coarse-grained (CG) models in molecular dynamics (MD) are powerful tools to simulate the dynamics of large biomolecular systems on micro- to millisecond... 
AMBER FORCE-FIELD | BIOPHYSICS | DNA | REPRESENTATION | CLASSIFICATION | POTENTIALS | PROTEINS | RNA BASE-PAIRS | NUCLEIC-ACIDS | RIBOSOME | Molecular Sequence Data | DNA - chemistry | Software | Nucleic Acid Conformation | Base Sequence | Molecular Dynamics Simulation | Analysis | Force and energy | Chemical properties | Computational Tools
Journal Article
RNA, ISSN 1355-8382, 02/2019, Volume 25, Issue 2, pp. 173 - 192
Precise knowledge of Mg inner-sphere binding site properties is vital for understanding the structure and function of nucleic acid systems. Unfortunately, the... 
Monovalent ions | Ribosome | Magnesium | Ribozyme | Lanthanides | Life Sciences
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 10/2016, Volume 452, pp. 82 - 89
Although binding of Mg ions to N7 atoms is rare, other alkali and transition metals can bind to one or two purine N7 atoms belonging to adenine and guanine... 
Imidazolate | Imine nitrogen | Chemical balance | Metal substitution | Metal ions | ENERGY | RELEVANT | CHEMISTRY, INORGANIC & NUCLEAR | REPLACEMENT | NUCLEOTIDES | PROTEIN STRUCTURES | LIGAND INTERACTIONS | ION BINDING | SITES | NUCLEOBASES | GEOMETRY | Surveys | Purines | Alkaloids | Nucleic acids | Nitrogen | RNA
Journal Article
RNA, ISSN 1355-8382, 03/2017, Volume 23, Issue 3, pp. 259 - 269
Journal Article
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 07/2009, Volume 477, Issue 1-3, pp. 12 - 16
Nonrelativistic energies of all fifteen pure vibrational states of the H molecule have been recalculated with much higher accuracy than before. In the... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 7, p. 74105
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2013, Volume 9, Issue 11, pp. 4874 - 4889
Simulations using residue-scale coarse-grained models of biomolecules are less computationally demanding than simulations employing full-atomistic force... 
KNOWLEDGE-BASED POTENTIALS | MODELS | CRYSTAL-STRUCTURE | DNA | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LARGE RNA MOLECULES | HIV-1 PROTEASE | PROTEINS | MOLECULAR-DYNAMICS SIMULATION | STRUCTURE PREDICTION
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2009, Volume 477, Issue 1, pp. 12 - 16
Nonrelativistic energies of all fifteen pure vibrational states of the molecule have been recalculated with much higher accuracy than before. The energies were... 
DIATOMIC-MOLECULES | HYDROGEN-MOLECULE | GROUND-STATE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | BORN-OPPENHEIMER CALCULATIONS | VARIATIONAL CALCULATIONS | D2 | EXCITED-STATES
Journal Article
Journal of Biomolecular Structure and Dynamics, ISSN 0739-1102, 05/2015, Volume 33, Issue sup1, pp. 66 - 66
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2009, Volume 130, Issue 12, pp. 124120 - 124120-6
Very accurate variational calculations of all rotationless states (also called pure vibrational states) of the HD molecule have been performed within the... 
vibrational states | deuterium | variational techniques | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | hydrogen neutral molecules | VARIATIONAL CALCULATIONS | SPECTRUM | wave functions | EXCITED-STATES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2009, Volume 130, Issue 7, pp. 074105 - 074105-5
Explicitly correlated Gaussian functions with floating centers have been employed to recalculate the ground state potential energy surface (PES) of the H 3 +... 
VIBRATIONAL FREQUENCIES | positive ions | potential energy surfaces | MICROHARTREE ACCURACY | ground states | hydrogen ions | SPECTROSCOPY | ROVIBRATIONAL ANALYSIS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BORN-OPPENHEIMER CALCULATIONS
Journal Article
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