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Journal of Computational Chemistry, ISSN 0192-8651, 12/2013, Volume 34, Issue 32, pp. 2757 - 2770
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2012, Volume 8, Issue 9, pp. 3257 - 3273
While the quality of the current CHARMM22/CMAP additive force field for proteins has been demonstrated in a large number of applications, limitations in the... 
protein folding | empirical energy function | Molecular dynamics simulation | NMR spectroscopy
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2009, Volume 5, Issue 9, pp. 2353 - 2370
We present an extension of the CHARMM hexopyranose monosaccharide additive all-atom force field to enable modeling of glycosidic-linked hexopyranose... 
Molecular Mechanics | EMPIRICAL ENERGY FUNCTION | LIPID-BILAYERS | OLIGOSACCHARIDES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | CRYSTAL-STRUCTURES | CARBOHYDRATE | CONFORMATIONAL-ANALYSIS | PARAMETERS | MOLECULAR-DYNAMICS SIMULATIONS | COUPLING-CONSTANTS | NUCLEIC-ACIDS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2012, Volume 8, Issue 1, pp. 348 - 362
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2018, Volume 39, Issue 32, pp. 2624 - 2646
RNA molecules are highly dynamic and capable of adopting a wide range of complex, folded structures. The factors driving the folding and dynamics of these... 
molecular dynamics simulations | electronic polarization | ribonucleic acid | empirical force field | CRYSTAL-STRUCTURE | 2'-HYDROXYL | PARTICLE MESH EWALD | FREE-ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | NUCLEIC-ACIDS | AQUEOUS-SOLUTION | FLUCTUATING CHARGE | DNA | NMR STRUCTURE | MOLECULAR-DYNAMICS SIMULATIONS | Molecular dynamics | Hydroxides | RNA | Analysis | Sugars | Monosaccharides
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 10/2010, Volume 114, Issue 40, pp. 12981 - 12994
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 01/2011, Volume 115, Issue 3, pp. 580 - 596
A polarizable force field for nucleic acid bases based on the classical Drude oscillator model is presented. Parameter optimization was performed to reproduce... 
B: Biophysical Chemistry | QUANTUM-CHEMISTRY | HYDROGEN-BOND | CRYSTAL-STRUCTURE | AB-INITIO |